1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-amine

• ChemBase ID: 244829
• Molecular Formular: C9H9ClF3N
• Molecular Mass: 223.6226696
• Monoisotopic Mass: 223.03756163
• SMILES: C(CC(c1ccc(cc1)Cl)N)(F)(F)F
• Canonical SMILES: NC(c1ccc(cc1)Cl)CC(F)(F)F
• InChI: InChI=1S/C9H9ClF3N/c10-7-3-1-6(2-4-7)8(14)5-9(11,12)13/h1-4,8H,5,14H2
• InChIKey: CFWADCJNLVSUEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-amine
• IUPAC Traditional name: 1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-amine
• Synonyms: 1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-amine

Database IDs

• MDL Number: MFCD09809859
• PubChem SID: 164300739
• PubChem CID: 24689355

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.40000612
• LogD (pH = 7.4): 0.7249323
• Log P: 2.7377346
• Molar Refractivity: 48.9083 cm^3
• Polarizability: 18.5851 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.359

Product Information

• Purity: 95%