2-[3-(trifluoromethyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-1-yl]acetic acid

• ChemBase ID: 19000
• Molecular Formular: C11H13F3N2O2
• Molecular Mass: 262.2283296
• Monoisotopic Mass: 262.09291233
• SMILES: c1(nn(c2c1CCCCC2)CC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)Cn1nc(c2c1CCCCC2)C(F)(F)F
• InChI: InChI=1S/C11H13F3N2O2/c12-11(13,14)10-7-4-2-1-3-5-8(7)16(15-10)6-9(17)18/h1-6H2,(H,17,18)
• InChIKey: DFMVUFNGENZIPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(trifluoromethyl)-4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-1-yl]acetic acid
• Synonyms: [3-(Trifluoromethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-1(4H)-yl]acetic acid; 2-[3-(trifluoromethyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-1-yl]acetic acid; (3-Trifluoromethyl-5,6,7,8-tetrahydro-4H-cycloheptapyrazol-1-yl)-acetic acid

Database IDs

• CAS Number: 695191-63-0
• MDL Number: MFCD03768178
• PubChem SID: 160982307
• PubChem CID: 648619

CALCULATED PROPERTIES

• Acid pKa: 3.738026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0414059
• LogD (pH = 7.4): -0.48614657
• Log P: 2.8037045
• Molar Refractivity: 68.7624 cm^3
• Polarizability: 21.0454 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.578

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%