N-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 249654
• Molecular Formular: C9H11ClF3N3O2
• Molecular Mass: 285.6507496
• Monoisotopic Mass: 285.04918895
• SMILES: [N+](=O)(c1cc(C(F)(F)F)ccc1NCCN)[O-].Cl
• Canonical SMILES: NCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F.Cl
• InChI: InChI=1S/C9H10F3N3O2.ClH/c10-9(11,12)6-1-2-7(14-4-3-13)8(5-6)15(16)17;/h1-2,5,14H,3-4,13H2;1H
• InChIKey: MIAKIEOHNSTAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)aniline hydrochloride
• Synonyms: N-(2-aminoethyl)-N-[2-nitro-4-(trifluoromethyl)phenyl]amine hydrochloride

Database IDs

• MDL Number: MFCD01114784
• PubChem SID: 164305564
• PubChem CID: 2860849

CALCULATED PROPERTIES

• Acid pKa: 12.882354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8818282
• LogD (pH = 7.4): -0.04049931
• Log P: 2.1168728
• Molar Refractivity: 57.5 cm^3
• Polarizability: 19.883081 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 190°C
• Hydrophobicity(logP): 2.56

Product Information

• Purity: 95%
• Salt Data: HCl