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

• ChemBase ID: 261509
• Molecular Formular: C9H8Cl2F3N
• Molecular Mass: 258.0677296
• Monoisotopic Mass: 256.99858928
• SMILES: C(CC(c1cc(c(cc1)Cl)Cl)N)(F)(F)F
• Canonical SMILES: NC(c1ccc(c(c1)Cl)Cl)CC(F)(F)F
• InChI: InChI=1S/C9H8Cl2F3N/c10-6-2-1-5(3-7(6)11)8(15)4-9(12,13)14/h1-3,8H,4,15H2
• InChIKey: RFWDQVNFSXQMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11641933
• PubChem SID: 164317419
• PubChem CID: 43167237

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.18129046
• LogD (pH = 7.4): 1.3806303
• Log P: 3.3019228
• Molar Refractivity: 53.7131 cm^3
• Polarizability: 20.601688 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.952

Product Information

• Purity: 95%