4-phenyl-3-(trifluoromethyl)aniline

• ChemBase ID: 261858
• Molecular Formular: C13H10F3N
• Molecular Mass: 237.2204096
• Monoisotopic Mass: 237.07653399
• SMILES: c1(C(F)(F)F)c(ccc(c1)N)c1ccccc1
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C13H10F3N/c14-13(15,16)12-8-10(17)6-7-11(12)9-4-2-1-3-5-9/h1-8H,17H2
• InChIKey: ZGPGXANZLDHGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-phenyl-3-(trifluoromethyl)aniline
• Synonyms: 4-phenyl-3-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD09042387
• PubChem SID: 164317768
• PubChem CID: 16768764

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6662445
• LogD (pH = 7.4): 3.669354
• Log P: 3.6693938
• Molar Refractivity: 61.8683 cm^3
• Polarizability: 23.325415 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.176

Product Information

• Purity: 95%