[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methanamine

• ChemBase ID: 93701
• Molecular Formular: C12H10F3NS
• Molecular Mass: 257.2747096
• Monoisotopic Mass: 257.04860499
• SMILES: s1c(c(c2ccccc2)cc1CN)C(F)(F)F
• Canonical SMILES: NCc1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C12H10F3NS/c13-12(14,15)11-10(6-9(7-16)17-11)8-4-2-1-3-5-8/h1-6H,7,16H2
• InChIKey: ZOHCUDFCDXHXKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methanamine
• IUPAC Traditional name: [4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methanamine
• Synonyms: 2-Aminomethyl-4-phenyl-5-(trifluoromethyl)thiophene

Database IDs

• MDL Number: MFCD06808648
• PubChem SID: 162080386
• PubChem CID: 26985239

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8975736
• LogD (pH = 7.4): 2.4344428
• Log P: 3.6694088
• Molar Refractivity: 62.3153 cm^3
• Polarizability: 24.273592 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive