6-tert-butyl-3-(3-fluorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

• ChemBase ID: 240829
• Molecular Formular: C19H22FNOS
• Molecular Mass: 331.4474832
• Monoisotopic Mass: 331.14061355
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C19H22FNOS/c1-19(2,3)12-7-8-14-15(10-12)23-18(21)16(14)17(22)11-5-4-6-13(20)9-11/h4-6,9,12H,7-8,10,21H2,1-3H3
• InChIKey: QMNUABQTEYKEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-3-(3-fluorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC Traditional name: 6-tert-butyl-3-(3-fluorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• Synonyms: (2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothien-3-yl)(3-fluorophenyl)methanone

Database IDs

• MDL Number: MFCD06363454
• PubChem SID: 164296739
• PubChem CID: 4868422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.2461605
• LogD (pH = 7.4): 6.2461605
• Log P: 6.2461605
• Molar Refractivity: 93.4096 cm^3
• Polarizability: 35.267933 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.517

Product Information

• Purity: 95%