[(3,4-difluorophenyl)(pyridin-3-yl)methyl](ethyl)amine

• ChemBase ID: 270383
• Molecular Formular: C14H14F2N2
• Molecular Mass: 248.2711664
• Monoisotopic Mass: 248.1125049
• SMILES: c1(cc(c(cc1)F)F)C(c1cnccc1)NCC
• Canonical SMILES: CCNC(c1ccc(c(c1)F)F)c1cccnc1
• InChI: InChI=1S/C14H14F2N2/c1-2-18-14(11-4-3-7-17-9-11)10-5-6-12(15)13(16)8-10/h3-9,14,18H,2H2,1H3
• InChIKey: OEVZLVABUDLBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-difluorophenyl)(pyridin-3-yl)methyl](ethyl)amine
• IUPAC Traditional name: [(3,4-difluorophenyl)(pyridin-3-yl)methyl](ethyl)amine
• Synonyms: [(3,4-difluorophenyl)(pyridin-3-yl)methyl](ethyl)amine

Database IDs

• MDL Number: MFCD12420030
• PubChem SID: 164326293
• PubChem CID: 43491331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.059735153
• LogD (pH = 7.4): 1.7754256
• Log P: 2.7403743
• Molar Refractivity: 66.6133 cm^3
• Polarizability: 25.380909 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.106

Product Information

• Purity: 95%