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

• ChemBase ID: 94284
• Molecular Formular: C7H6ClF3N2
• Molecular Mass: 210.5841496
• Monoisotopic Mass: 210.01716054
• SMILES: FC(c1cc(c(c(c1)N)Cl)N)(F)F
• Canonical SMILES: Clc1c(N)cc(cc1N)C(F)(F)F
• InChI: InChI=1S/C7H6ClF3N2/c8-6-4(12)1-3(2-5(6)13)7(9,10)11/h1-2H,12-13H2
• InChIKey: YCWXOQCYLKOSKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)benzene-1,3-diamine
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)benzene-1,3-diamine
• Synonyms: 4-Chloro-3,5-Diaminobenzotrifluoride; 2-chloro-5-(trifluoromethyl)benzene-1,3-diamine

Database IDs

• MDL Number: MFCD00466370
• PubChem SID: 162080938
• PubChem CID: 12402994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7966002
• LogD (pH = 7.4): 1.7972784
• Log P: 1.7972871
• Molar Refractivity: 46.2373 cm^3
• Polarizability: 15.846841 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.048

Product Information

• Purity: 95%