3,5-bis(trifluoromethyl)benzene-1,2-diamine

• ChemBase ID: 44841
• Molecular Formular: C8H6F6N2
• Molecular Mass: 244.1370592
• Monoisotopic Mass: 244.04351752
• SMILES: c1(cc(c(c(c1)N)N)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Nc1cc(cc(c1N)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H6F6N2/c9-7(10,11)3-1-4(8(12,13)14)6(16)5(15)2-3/h1-2H,15-16H2
• InChIKey: BRLIJPMFMGTIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)benzene-1,2-diamine
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)benzene-1,2-diamine
• Synonyms: 3,5-Bis(trifluoromethyl)-1,2-phenylenediamine; 3,5-Bis(trifluoromethyl)phenylene-1,2-diamine; 3,5-Bis(trifluoromethyl)-1,2-diaminobenzene

Database IDs

• CAS Number: 367-65-7
• MDL Number: MFCD01631430
• PubChem SID: 162049604
• PubChem CID: 2773214

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.070812
• LogD (pH = 7.4): 2.0710874
• Log P: 2.071091
• Molar Refractivity: 47.4062 cm^3
• Polarizability: 15.537383 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-44°C

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false

Product Information

• Purity: 97%