(3,4-difluorophenyl)[3-(methylsulfanyl)phenyl]methanamine

• ChemBase ID: 284016
• Molecular Formular: C14H13F2NS
• Molecular Mass: 265.3215264
• Monoisotopic Mass: 265.07367686
• SMILES: c1(C(c2cc(SC)ccc2)N)cc(c(cc1)F)F
• Canonical SMILES: CSc1cccc(c1)C(c1ccc(c(c1)F)F)N
• InChI: InChI=1S/C14H13F2NS/c1-18-11-4-2-3-9(7-11)14(17)10-5-6-12(15)13(16)8-10/h2-8,14H,17H2,1H3
• InChIKey: LVQVJODXVMBRLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-difluorophenyl)[3-(methylsulfanyl)phenyl]methanamine
• IUPAC Traditional name: (3,4-difluorophenyl)[3-(methylsulfanyl)phenyl]methanamine
• Synonyms: (3,4-difluorophenyl)[3-(methylsulfanyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD20502050
• PubChem SID: 180669547
• PubChem CID: 54595838

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.96180916
• LogD (pH = 7.4): 2.4174027
• Log P: 3.7968755
• Molar Refractivity: 72.0059 cm^3
• Polarizability: 27.469328 Å^3
• Polar Surface Area: 26.02 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.217

Product Information

• Purity: 95%