3-(3,5-difluorophenyl)propan-1-amine

• ChemBase ID: 244473
• Molecular Formular: C9H11F2N
• Molecular Mass: 171.1871464
• Monoisotopic Mass: 171.0859558
• SMILES: c1c(cc(cc1F)CCCN)F
• Canonical SMILES: NCCCc1cc(F)cc(c1)F
• InChI: InChI=1S/C9H11F2N/c10-8-4-7(2-1-3-12)5-9(11)6-8/h4-6H,1-3,12H2
• InChIKey: RZUIWLNDDJBKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-difluorophenyl)propan-1-amine
• IUPAC Traditional name: 3-(3,5-difluorophenyl)propan-1-amine
• Synonyms: 3-(3,5-difluorophenyl)propan-1-amine; 3-(3,5-DIFLUORO-PHENYL)-PROPYLAMINE

Database IDs

• CAS Number: 105219-40-7
• MDL Number: MFCD07374096
• PubChem SID: 164300383
• PubChem CID: 14049913

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9023415
• LogD (pH = 7.4): -0.37988386
• Log P: 2.117648
• Molar Refractivity: 44.3202 cm^3
• Polarizability: 16.651976 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.098

Product Information

• Purity: 95%; 98%