3-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propanoic acid

• ChemBase ID: 96977
• Molecular Formular: C13H16F3N3O2
• Molecular Mass: 303.2802496
• Monoisotopic Mass: 303.11946143
• SMILES: N1(c2ncc(cc2)C(F)(F)F)CCN(CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N3O2/c14-13(15,16)10-1-2-11(17-9-10)19-7-5-18(6-8-19)4-3-12(20)21/h1-2,9H,3-8H2,(H,20,21)
• InChIKey: FFNJZDCULOBDBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propanoic acid
• IUPAC Traditional name: 3-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propanoic acid
• Synonyms: 3-{4-[5-(Trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propanoic acid

Database IDs

• MDL Number: MFCD11035862
• PubChem SID: 162083612
• PubChem CID: 26985706

CALCULATED PROPERTIES

• Acid pKa: 3.0766535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8336195
• LogD (pH = 7.4): -0.90802044
• Log P: -0.8263607
• Molar Refractivity: 71.451 cm^3
• Polarizability: 26.025002 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive