3-(2,6-difluorophenyl)propan-1-amine

• ChemBase ID: 808741
• Molecular Formular: C9H11F2N
• Molecular Mass: 171.1871464
• Monoisotopic Mass: 171.0859558
• SMILES: NCCCc1c(cccc1F)F
• Canonical SMILES: NCCCc1c(F)cccc1F
• InChI: InChI=1S/C9H11F2N/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1,4-5H,2-3,6,12H2
• InChIKey: MEORPDCIWSZWLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-difluorophenyl)propan-1-amine
• IUPAC Traditional name: 3-(2,6-difluorophenyl)propan-1-amine
• Synonyms: 3-(2,6-DIFLUORO-PHENYL)-PROPYLAMINE

Database IDs

• CAS Number: 401940-05-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.90233845
• LogD (pH = 7.4): -0.3798117
• Log P: 2.117648
• Molar Refractivity: 44.3202 cm^3
• Polarizability: 16.654638 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%