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

• ChemBase ID: 49765
• Molecular Formular: C11H16Cl2F3N3
• Molecular Mass: 318.1660496
• Monoisotopic Mass: 317.06733755
• SMILES: C(c1cc(c(nc1)NCCCN(C)C)Cl)(F)(F)F.Cl
• Canonical SMILES: CN(CCCNc1ncc(cc1Cl)C(F)(F)F)C.Cl
• InChI: InChI=1S/C11H15ClF3N3.ClH/c1-18(2)5-3-4-16-10-9(12)6-8(7-17-10)11(13,14)15;/h6-7H,3-5H2,1-2H3,(H,16,17);1H
• InChIKey: LMYJBHMKUWHTIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}propyl)dimethylamine hydrochloride
• IUPAC Traditional name: (3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}propyl)dimethylamine hydrochloride
• Synonyms: N1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-N3,N3-dimethyl-1,3-propanediamine hydrochloride

Database IDs

• MDL Number: MFCD13562662
• PubChem SID: 162054528
• PubChem CID: 56832158

CALCULATED PROPERTIES

• Acid pKa: 19.229517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.97869503
• LogD (pH = 7.4): 0.39437646
• Log P: 2.3833065
• Molar Refractivity: 68.0714 cm^3
• Polarizability: 24.379282 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false