(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)dimethylamine

• ChemBase ID: 49583
• Molecular Formular: C10H13ClF3N3
• Molecular Mass: 267.6785296
• Monoisotopic Mass: 267.07500977
• SMILES: C(c1cc(c(nc1)NCCN(C)C)Cl)(F)(F)F
• Canonical SMILES: CN(CCNc1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C10H13ClF3N3/c1-17(2)4-3-15-9-8(11)5-7(6-16-9)10(12,13)14/h5-6H,3-4H2,1-2H3,(H,15,16)
• InChIKey: LYJZRZUXTOGUEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)dimethylamine
• IUPAC Traditional name: (2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)dimethylamine
• Synonyms: N1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-N2,N2-dimethyl-1,2-ethanediamine

Database IDs

• MDL Number: MFCD00142008
• PubChem SID: 162054346
• PubChem CID: 1473908

CALCULATED PROPERTIES

• Acid pKa: 18.417652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7139167
• LogD (pH = 7.4): 0.98708963
• Log P: 2.3233466
• Molar Refractivity: 63.206 cm^3
• Polarizability: 22.575947 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false