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

• ChemBase ID: 48375
• Molecular Formular: C10H10ClF3N2O
• Molecular Mass: 266.6474096
• Monoisotopic Mass: 266.04337529
• SMILES: N1(c2ncc(C(F)(F)F)cc2Cl)CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H10ClF3N2O/c11-8-3-6(10(12,13)14)4-15-9(8)16-2-1-7(17)5-16/h3-4,7,17H,1-2,5H2
• InChIKey: LCTHUZSMYUAYEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-ol
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-ol
• Synonyms: 1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinol; 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-ol

Database IDs

• MDL Number: MFCD13561836
• PubChem SID: 162053138
• PubChem CID: 53408254

CALCULATED PROPERTIES

• Acid pKa: 14.829837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1936986
• LogD (pH = 7.4): 2.1980126
• Log P: 2.198068
• Molar Refractivity: 58.2806 cm^3
• Polarizability: 21.095108 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%