(2,2-difluoroethyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 270698
• Molecular Formular: C8H10F2N2
• Molecular Mass: 172.1752064
• Monoisotopic Mass: 172.08120477
• SMILES: n1cc(CNCC(F)F)ccc1
• Canonical SMILES: FC(CNCc1cccnc1)F
• InChI: InChI=1S/C8H10F2N2/c9-8(10)6-12-5-7-2-1-3-11-4-7/h1-4,8,12H,5-6H2
• InChIKey: IZQAMADABUKNJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-difluoroethyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: (2,2-difluoroethyl)(pyridin-3-ylmethyl)amine
• Synonyms: (2,2-difluoroethyl)(pyridin-3-ylmethyl)amine

Database IDs

• MDL Number: MFCD12807459
• PubChem SID: 164326608
• PubChem CID: 50989404

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.005192998
• LogD (pH = 7.4): 0.75397295
• Log P: 0.78025794
• Molar Refractivity: 41.7095 cm^3
• Polarizability: 15.940618 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.588

Product Information

• Purity: 95%