4-[(E)-2-[2-chloro-5-(trifluoromethyl)phenyl]diazen-1-yl]-N,N-dimethylaniline

• ChemBase ID: 71588
• Molecular Formular: C15H13ClF3N3
• Molecular Mass: 327.7320296
• Monoisotopic Mass: 327.07500977
• SMILES: C(c1cc(/N=N/c2ccc(N(C)C)cc2)c(cc1)Cl)(F)(F)F
• Canonical SMILES: Clc1ccc(cc1/N=N/c1ccc(cc1)N(C)C)C(F)(F)F
• InChI: InChI=1S/C15H13ClF3N3/c1-22(2)12-6-4-11(5-7-12)20-21-14-9-10(15(17,18)19)3-8-13(14)16/h3-9H,1-2H3/b21-20+
• InChIKey: JKABUWOKAVANOP-QZQOTICOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-[2-chloro-5-(trifluoromethyl)phenyl]diazen-1-yl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[(E)-2-[2-chloro-5-(trifluoromethyl)phenyl]diazen-1-yl]-N,N-dimethylaniline
• Synonyms: (4-{(E)-[2-Chloro-5-(trifluoromethyl)-phenyl]diazenyl}phenyl)dimethylamine

Database IDs

• PubChem SID: 162103645
• PubChem CID: 56763750

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.9639096
• LogD (pH = 7.4): 5.9690113
• Log P: 5.9690766
• Molar Refractivity: 85.5841 cm^3
• Polarizability: 29.375298 Å^3
• Polar Surface Area: 27.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT