4-(3,4-difluorophenyl)butan-2-amine hydrochloride

• ChemBase ID: 270791
• Molecular Formular: C10H14ClF2N
• Molecular Mass: 221.6746664
• Monoisotopic Mass: 221.07828357
• SMILES: c1(c(ccc(c1)CCC(N)C)F)F.Cl
• Canonical SMILES: CC(CCc1ccc(c(c1)F)F)N.Cl
• InChI: InChI=1S/C10H13F2N.ClH/c1-7(13)2-3-8-4-5-9(11)10(12)6-8;/h4-7H,2-3,13H2,1H3;1H
• InChIKey: LBAGZASJLNIHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-difluorophenyl)butan-2-amine hydrochloride
• IUPAC Traditional name: 4-(3,4-difluorophenyl)butan-2-amine hydrochloride
• Synonyms: 4-(3,4-difluorophenyl)butan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD17976992
• PubChem SID: 164326701
• PubChem CID: 50988115

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.49103332
• LogD (pH = 7.4): -0.109919004
• Log P: 2.534223
• Molar Refractivity: 48.739 cm^3
• Polarizability: 18.477894 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.337

Product Information

• Purity: 95%