1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase ID: 47795
• Molecular Formular: C12H15F3N2O
• Molecular Mass: 260.2555096
• Monoisotopic Mass: 260.11364777
• SMILES: c1(C(F)(F)F)c(N2CCC(CC2)O)ccc(c1)N
• Canonical SMILES: OC1CCN(CC1)c1ccc(cc1C(F)(F)F)N
• InChI: InChI=1S/C12H15F3N2O/c13-12(14,15)10-7-8(16)1-2-11(10)17-5-3-9(18)4-6-17/h1-2,7,9,18H,3-6,16H2
• InChIKey: BNMUHRCFWIMHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC Traditional name: 1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-4-ol
• Synonyms: 1-[4-Amino-2-(trifluoromethyl)phenyl]-4-piperidinol

Database IDs

• MDL Number: MFCD12832920
• PubChem SID: 162052558
• PubChem CID: 53408259

CALCULATED PROPERTIES

• Acid pKa: 15.177861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3501217
• LogD (pH = 7.4): 1.4468857
• Log P: 1.4482718
• Molar Refractivity: 64.885 cm^3
• Polarizability: 22.85735 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false