[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)(4,4,4-trifluorobutyl)amine

• ChemBase ID: 461327
• Molecular Formular: C16H19F3N2S
• Molecular Mass: 328.3956696
• Monoisotopic Mass: 328.12210428
• SMILES: c1(c(ccs1)C)CN(Cc1ncccc1)CCCC(F)(F)F
• Canonical SMILES: Cc1ccsc1CN(Cc1ccccn1)CCCC(F)(F)F
• InChI: InChI=1S/C16H19F3N2S/c1-13-6-10-22-15(13)12-21(9-4-7-16(17,18)19)11-14-5-2-3-8-20-14/h2-3,5-6,8,10H,4,7,9,11-12H2,1H3
• InChIKey: FQTDIEJBKFOZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)(4,4,4-trifluorobutyl)amine
• IUPAC Traditional name: [(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)(4,4,4-trifluorobutyl)amine
• Synonyms: 4,4,4-trifluoro-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)butan-1-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9429514
• LogD (pH = 7.4): 3.7101161
• Log P: 4.4432783
• Molar Refractivity: 83.1222 cm^3
• Polarizability: 31.199884 Å^3
• Polar Surface Area: 16.13 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 0
• Log P: 3.34
• LOG S: -2.14
• Polar Surface Area: 16.13 Å^2