2-amino-2-(trifluoromethyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 277034
• Molecular Formular: C7H10F3NO2
• Molecular Mass: 197.1550096
• Monoisotopic Mass: 197.06636323
• SMILES: C1(C(C(=O)O)CCC1)(C(F)(F)F)N
• Canonical SMILES: OC(=O)C1CCCC1(N)C(F)(F)F
• InChI: InChI=1S/C7H10F3NO2/c8-7(9,10)6(11)3-1-2-4(6)5(12)13/h4H,1-3,11H2,(H,12,13)
• InChIKey: NGWSMYPNGCLWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(trifluoromethyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 2-amino-2-(trifluoromethyl)cyclopentane-1-carboxylic acid
• Synonyms: 2-amino-2-(trifluoromethyl)cyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD19382344
• PubChem SID: 164332944
• PubChem CID: 54594459

CALCULATED PROPERTIES

• Acid pKa: 3.3687377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1170883
• LogD (pH = 7.4): -2.1858184
• Log P: -1.0462232
• Molar Refractivity: 37.7576 cm^3
• Polarizability: 14.583897 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.257

Product Information

• Purity: 95%