4-[4-(trifluoromethyl)phenyl]butan-1-amine hydrochloride

• ChemBase ID: 245057
• Molecular Formular: C11H15ClF3N
• Molecular Mass: 253.6917096
• Monoisotopic Mass: 253.08451183
• SMILES: C(c1ccc(cc1)CCCCN)(F)(F)F.Cl
• Canonical SMILES: NCCCCc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C11H14F3N.ClH/c12-11(13,14)10-6-4-9(5-7-10)3-1-2-8-15;/h4-7H,1-3,8,15H2;1H
• InChIKey: ROCBLEFKUMGVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(trifluoromethyl)phenyl]butan-1-amine hydrochloride
• IUPAC Traditional name: 4-[4-(trifluoromethyl)phenyl]butan-1-amine hydrochloride
• Synonyms: 4-[4-(trifluoromethyl)phenyl]butan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22741297
• PubChem SID: 164300967
• PubChem CID: 71757649

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.1306801
• LogD (pH = 7.4): 0.5506622
• Log P: 3.1546612
• Molar Refractivity: 54.4621 cm^3
• Polarizability: 20.155844 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.224

Product Information

• Purity: 95%