N,N-dimethyl-6-{4-[(1E)-(2-methylhydrazin-1-ylidene)methyl]phenyl}-4-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 54091
• Molecular Formular: C16H17F3N4
• Molecular Mass: 322.3281896
• Monoisotopic Mass: 322.14053122
• SMILES: c1c(nc(cc1C(F)(F)F)c1ccc(cc1)/C=N/NC)N(C)C
• Canonical SMILES: CN/N=C/c1ccc(cc1)c1nc(cc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C16H17F3N4/c1-20-21-10-11-4-6-12(7-5-11)14-8-13(16(17,18)19)9-15(22-14)23(2)3/h4-10,20H,1-3H3/b21-10+
• InChIKey: KSIVONIKNQUNKR-UFFVCSGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-6-{4-[(1E)-(2-methylhydrazin-1-ylidene)methyl]phenyl}-4-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: N,N-dimethyl-6-{4-[(1E)-(2-methylhydrazin-1-ylidene)methyl]phenyl}-4-(trifluoromethyl)pyridin-2-amine
• Synonyms: Dimethyl-{6-[4-(methyl-hydrazonomethyl)-phenyl]-4-trifluoromethyl-pyridin-2-yl}-amine

Database IDs

• MDL Number: MFCD18384856
• PubChem SID: 162058854
• PubChem CID: 56832331

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7007687
• LogD (pH = 7.4): 4.0153723
• Log P: 4.0213633
• Molar Refractivity: 96.8338 cm^3
• Polarizability: 31.961489 Å^3
• Polar Surface Area: 40.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%