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

• ChemBase ID: 801560
• Molecular Formular: C7H8F3NS
• Molecular Mass: 195.2053296
• Monoisotopic Mass: 195.03295492
• SMILES: NCc1sc(c(c1)C)C(F)(F)F
• Canonical SMILES: NCc1cc(c(s1)C(F)(F)F)C
• InChI: InChI=1S/C7H8F3NS/c1-4-2-5(3-11)12-6(4)7(8,9)10/h2H,3,11H2,1H3
• InChIKey: PVVPULHZWDXZMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methyl-5-(trifluoromethyl)thiophen-2-yl]methanamine
• IUPAC Traditional name: [4-methyl-5-(trifluoromethyl)thiophen-2-yl]methanamine
• Synonyms: [4-METHYL-5-(TRIFLUOROMETHYL)THIEN-2-YL]METHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.29685432
• LogD (pH = 7.4): 1.1627771
• Log P: 2.535605
• Molar Refractivity: 42.2203 cm^3
• Polarizability: 15.384766 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%