{[4-(difluoromethoxy)phenyl]methyl}(pyridin-4-ylmethyl)amine

• ChemBase ID: 15653
• Molecular Formular: C14H14F2N2O
• Molecular Mass: 264.2705664
• Monoisotopic Mass: 264.10741952
• SMILES: c1(ccc(cc1)CNCc1ccncc1)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)CNCc1ccncc1)F
• InChI: InChI=1S/C14H14F2N2O/c15-14(16)19-13-3-1-11(2-4-13)9-18-10-12-5-7-17-8-6-12/h1-8,14,18H,9-10H2
• InChIKey: RVEFTIYSKRVNEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(difluoromethoxy)phenyl]methyl}(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: {[4-(difluoromethoxy)phenyl]methyl}(pyridin-4-ylmethyl)amine
• Synonyms: 4-(Difluoromethoxy)benzyl]-(pyridin-4-ylmethyl)amine

Database IDs

• MDL Number: MFCD06800564
• PubChem SID: 160978960
• PubChem CID: 23004709

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09277362
• LogD (pH = 7.4): 1.5267674
• Log P: 2.8074822
• Molar Refractivity: 68.2338 cm^3
• Polarizability: 26.159206 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false