Green coffee is the hulled coffee bean, rich in chemical compounds indicative of quality before roasting, making the classification special or traditional. This work aimed to determine compounds in green coffee beans and find the differentiation of green coffee beans into special or traditional ones through chemometrics. For that, the levels of phenolic compounds, reducing, nonreducing, and total sugars were quantified by spectrophotometry: caffeine, trigonelline, 5‐hydroxymethylfurfural (5‐HMF), 3‐hydroxybenzoic, 4‐hydroxybenzoic, chlorogenic, caffeic, and nicotinic acids (NAs) by high‐performance liquid chromatography–UV–Vis; acetaldehyde, acetone, methanol, ethanol, and isoamyl by HS‐GC‐FID. Principal component analysis (PCA) was used to differentiate green coffee beans through the levels obtained in spectrophotometric and chromatographic analyses. Statistically, the contents of total phenolic compounds, caffeine, nonreducing sugars, total sugars, NA, 5‐HMF, acetaldehyde, ethanol, and ethanol/methanol showed significant differences. The PCA made it possible to classify green coffee beans into special and traditional, in addition to understanding the attributes that influenced the differentiation between coffees. In addition, it was possible to classify green coffee beans into special and traditional, either using all parameters evaluated or only using spectrophotometric analyses. In this way, some advantages allow classification without using a trained and experienced evaluator as their previous experience can influence the results due to their expertise in a certain type of coffee, in addition to being faster and cheaper, especially regarding spectrophotometric analyses.