[(2-nitrophenyl)methyl](2,2,2-trifluoroethyl)amine hydrochloride

• ChemBase ID: 257158
• Molecular Formular: C9H10ClF3N2O2
• Molecular Mass: 270.6361096
• Monoisotopic Mass: 270.03828991
• SMILES: [N+](=O)(c1c(CNCC(F)(F)F)cccc1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccccc1CNCC(F)(F)F.Cl
• InChI: InChI=1S/C9H9F3N2O2.ClH/c10-9(11,12)6-13-5-7-3-1-2-4-8(7)14(15)16;/h1-4,13H,5-6H2;1H
• InChIKey: FEKBSAJDRINKOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-nitrophenyl)methyl](2,2,2-trifluoroethyl)amine hydrochloride
• IUPAC Traditional name: [(2-nitrophenyl)methyl](2,2,2-trifluoroethyl)amine hydrochloride
• Synonyms: N-(2-nitrobenzyl)-N-(2,2,2-trifluoroethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD11099596
• PubChem SID: 164313068
• PubChem CID: 42893064

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4056015
• LogD (pH = 7.4): 2.4264033
• Log P: 2.426675
• Molar Refractivity: 52.0808 cm^3
• Polarizability: 18.713478 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 2.461

Product Information

• Purity: 95%