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

• ChemBase ID: 310852
• Molecular Formular: C9H9F3N2O3
• Molecular Mass: 250.1745696
• Monoisotopic Mass: 250.05652682
• SMILES: [N+](=O)(c1cc(C(F)(F)F)ccc1NCCO)[O-]
• Canonical SMILES: OCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O3/c10-9(11,12)6-1-2-7(13-3-4-15)8(5-6)14(16)17/h1-2,5,13,15H,3-4H2
• InChIKey: NJZCRXQWPNNJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10442-83-8
• MDL Number: MFCD00117089

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2237546
• LogD (pH = 7.4): 2.2237544
• Log P: 2.2237546
• Molar Refractivity: 54.8383 cm^3
• Polarizability: 19.104147 Å^3
• Polar Surface Area: 75.4 Å^2