1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-amine

• ChemBase ID: 237620
• Molecular Formular: C10H11ClF3N3
• Molecular Mass: 265.6626496
• Monoisotopic Mass: 265.05935971
• SMILES: N1(c2ncc(C(F)(F)F)cc2Cl)CC(CC1)N
• Canonical SMILES: NC1CCN(C1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H11ClF3N3/c11-8-3-6(10(12,13)14)4-16-9(8)17-2-1-7(15)5-17/h3-4,7H,1-2,5,15H2
• InChIKey: CUPFRJFRESZDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-amine
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-amine
• Synonyms: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-amine

Database IDs

• MDL Number: MFCD17928178
• PubChem SID: 164293530
• PubChem CID: 62067894

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9206032
• LogD (pH = 7.4): -0.24230243
• Log P: 2.091186
• Molar Refractivity: 59.9381 cm^3
• Polarizability: 21.888546 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.992

Product Information

• Purity: 95%