3-{[4-nitro-2-(trifluoromethyl)phenyl]amino}propan-1-ol

• ChemBase ID: 311791
• Molecular Formular: C10H11F3N2O3
• Molecular Mass: 264.2011496
• Monoisotopic Mass: 264.07217688
• SMILES: c1(C(F)(F)F)cc([N+](=O)[O-])ccc1NCCCO
• Canonical SMILES: OCCCNc1ccc(cc1C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C10H11F3N2O3/c11-10(12,13)8-6-7(15(17)18)2-3-9(8)14-4-1-5-16/h2-3,6,14,16H,1,4-5H2
• InChIKey: KLTFJGOLYNHARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-nitro-2-(trifluoromethyl)phenyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[4-nitro-2-(trifluoromethyl)phenyl]amino}propan-1-ol
• Synonyms: 3-{[4-nitro-2-(trifluoromethyl)phenyl]amino}propan-1-ol

Database IDs

• CAS Number: 115416-49-4
• MDL Number: MFCD01436011

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6337143
• LogD (pH = 7.4): 1.6337143
• Log P: 1.6337143
• Molar Refractivity: 59.7037 cm^3
• Polarizability: 20.882803 Å^3
• Polar Surface Area: 75.4 Å^2