N,N-dimethyl-2-(trifluoromethyl)aniline

• ChemBase ID: 100895
• Molecular Formular: C9H10F3N
• Molecular Mass: 189.1776096
• Monoisotopic Mass: 189.07653399
• SMILES: FC(c1c(cccc1)N(C)C)(F)F
• Canonical SMILES: CN(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C9H10F3N/c1-13(2)8-6-4-3-5-7(8)9(10,11)12/h3-6H,1-2H3
• InChIKey: KVDXCIFHIBKRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-(trifluoromethyl)aniline
• IUPAC Traditional name: N,N-dimethyl-2-(trifluoromethyl)aniline
• Synonyms: 2-(Dimethylamino)benzotrifluoride

Database IDs

• MDL Number: MFCD01862096
• PubChem SID: 162087080
• PubChem CID: 2774262

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9591107
• LogD (pH = 7.4): 2.959138
• Log P: 2.9591382
• Molar Refractivity: 46.4603 cm^3
• Polarizability: 16.251234 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant