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

• ChemBase ID: 240809
• Molecular Formular: C15H14FNOS
• Molecular Mass: 275.3411632
• Monoisotopic Mass: 275.07801329
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C15H14FNOS/c16-10-5-3-4-9(8-10)14(18)13-11-6-1-2-7-12(11)19-15(13)17/h3-5,8H,1-2,6-7,17H2
• InChIKey: AVINEQRMMABGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06363450
• PubChem SID: 164296719
• PubChem CID: 2554433

CALCULATED PROPERTIES

• Polarizability: 27.921997 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9275064
• LogD (pH = 7.4): 4.9275064
• Log P: 4.9275064
• Molar Refractivity: 75.2363 cm^3

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 4.671

Product Information

• Purity: 95%