1-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydroquinolin-7-amine

• ChemBase ID: 118367
• Molecular Formular: C15H15FN2O2S
• Molecular Mass: 306.3552032
• Monoisotopic Mass: 306.08382695
• SMILES: S(=O)(=O)(N1c2cc(N)ccc2CCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCCc2c1cc(N)cc2
• InChI: InChI=1S/C15H15FN2O2S/c16-12-4-7-14(8-5-12)21(19,20)18-9-1-2-11-3-6-13(17)10-15(11)18/h3-8,10H,1-2,9,17H2
• InChIKey: FNEJLWMUQMSFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydroquinolin-7-amine
• IUPAC Traditional name: 1-(4-fluorobenzenesulfonyl)-3,4-dihydro-2H-quinolin-7-amine
• Synonyms: 1-[(4-fluorophenyl)sulfonyl]-1,2,3,4-tetrahydroquinolin-7-amine

Database IDs

• MDL Number: MFCD09261827
• PubChem SID: 162099080
• PubChem CID: 16642552

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4709692
• LogD (pH = 7.4): 2.482669
• Log P: 2.4828203
• Molar Refractivity: 80.6143 cm^3
• Polarizability: 30.80618 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.172

Product Information

• Purity: 95+%