2-amino-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 26585
• Molecular Formular: C16H15F3N2OS
• Molecular Mass: 340.3633096
• Monoisotopic Mass: 340.08571877
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCC2)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N2OS/c17-16(18,19)9-4-3-5-10(8-9)21-15(22)13-11-6-1-2-7-12(11)23-14(13)20/h3-5,8H,1-2,6-7,20H2,(H,21,22)
• InChIKey: YLRLNZTZOLTXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-Amino-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03422623
• PubChem SID: 160989892
• PubChem CID: 4426588

CALCULATED PROPERTIES

• Acid pKa: 11.097712
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.295182
• LogD (pH = 7.4): 5.295102
• Log P: 5.2951846
• Molar Refractivity: 85.9516 cm^3
• Polarizability: 30.359898 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false