3-chloro-N,N-diethyl-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 48372
• Molecular Formular: C10H12ClF3N2
• Molecular Mass: 252.6638896
• Monoisotopic Mass: 252.06411073
• SMILES: C(c1cc(c(nc1)N(CC)CC)Cl)(F)(F)F
• Canonical SMILES: CCN(c1ncc(cc1Cl)C(F)(F)F)CC
• InChI: InChI=1S/C10H12ClF3N2/c1-3-16(4-2)9-8(11)5-7(6-15-9)10(12,13)14/h5-6H,3-4H2,1-2H3
• InChIKey: GWDIOLFKLMFJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N,N-diethyl-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-chloro-N,N-diethyl-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: N-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N-diethylamine

Database IDs

• MDL Number: MFCD13561833
• PubChem SID: 162053135
• PubChem CID: 53410791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.648892
• LogD (pH = 7.4): 3.6535244
• Log P: 3.6535838
• Molar Refractivity: 58.9189 cm^3
• Polarizability: 21.05555 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false