N-(3-aminopropyl)-2-nitro-4-(trifluoromethyl)aniline

• ChemBase ID: 311413
• Molecular Formular: C10H12F3N3O2
• Molecular Mass: 263.2163896
• Monoisotopic Mass: 263.0881613
• SMILES: [N+](=O)(c1cc(C(F)(F)F)ccc1NCCCN)[O-]
• Canonical SMILES: NCCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C10H12F3N3O2/c11-10(12,13)7-2-3-8(15-5-1-4-14)9(6-7)16(17)18/h2-3,6,15H,1,4-5,14H2
• InChIKey: GPIAUHZGDZGEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-2-nitro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: N-(3-aminopropyl)-2-nitro-4-(trifluoromethyl)aniline
• Synonyms: (3-aminopropyl)[2-nitro-4-(trifluoromethyl)phenyl]amine

Database IDs

• CAS Number: 381241-10-7
• MDL Number: MFCD01973757

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.83431184
• LogD (pH = 7.4): -0.14814043
• Log P: 2.1768324
• Molar Refractivity: 61.3612 cm^3
• Polarizability: 21.673996 Å^3
• Polar Surface Area: 81.19 Å^2