N-(3-trifluoromethanesulfonylphenyl)piperidin-4-amine

• ChemBase ID: 10215
• Molecular Formular: C12H15F3N2O2S
• Molecular Mass: 308.3199096
• Monoisotopic Mass: 308.08063339
• SMILES: c1cc(cc(c1)NC1CCNCC1)S(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)c1cccc(c1)NC1CCNCC1
• InChI: InChI=1S/C12H15F3N2O2S/c13-12(14,15)20(18,19)11-3-1-2-10(8-11)17-9-4-6-16-7-5-9/h1-3,8-9,16-17H,4-7H2
• InChIKey: ROFHAFYHOWVRTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-trifluoromethanesulfonylphenyl)piperidin-4-amine
• IUPAC Traditional name: N-(3-trifluoromethanesulfonylphenyl)piperidin-4-amine
• Synonyms: 4-3-(Trifluoromethylsulphonyl)anilinopiperidine; N-(Piperid-4-yl)-3-(trifluoromethylsulphonyl)aniline 97%; N-(4-Piperidyl)-3-(trifluoromethylsulfonyl)-aniline

Database IDs

• CAS Number: 387350-88-1
• MDL Number: MFCD01319328
• PubChem SID: 160973522
• PubChem CID: 2776457

CALCULATED PROPERTIES

• Acid pKa: 19.4714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1656853
• LogD (pH = 7.4): -0.28731355
• Log P: 2.0385013
• Molar Refractivity: 70.2418 cm^3
• Polarizability: 26.83069 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false