4-chloro-2-methyl-6-(trifluoromethyl)aniline

• ChemBase ID: 267615
• Molecular Formular: C8H7ClF3N
• Molecular Mass: 209.5960896
• Monoisotopic Mass: 209.02191157
• SMILES: c1(C(F)(F)F)c(c(cc(c1)Cl)C)N
• Canonical SMILES: Clc1cc(C)c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C8H7ClF3N/c1-4-2-5(9)3-6(7(4)13)8(10,11)12/h2-3H,13H2,1H3
• InChIKey: MDEUAVQNTUEOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-chloro-2-methyl-6-(trifluoromethyl)aniline
• Synonyms: 4-chloro-2-methyl-6-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD16547596
• PubChem SID: 164323525
• PubChem CID: 20479258

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1395962
• LogD (pH = 7.4): 3.139634
• Log P: 3.1396344
• Molar Refractivity: 46.5781 cm^3
• Polarizability: 16.368187 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.548

Product Information

• Purity: 95%