2-[(1S,2S,3S)-2-amino-3-(trifluoromethyl)cyclopropyl]acetic acid

• ChemBase ID: 282194
• Molecular Formular: C6H8F3NO2
• Molecular Mass: 183.1284296
• Monoisotopic Mass: 183.05071316
• SMILES: [C@@H]1([C@@H]([C@@H]1N)CC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C[C@@H]1[C@@H]([C@H]1C(F)(F)F)N
• InChI: InChI=1S/C6H8F3NO2/c7-6(8,9)4-2(5(4)10)1-3(11)12/h2,4-5H,1,10H2,(H,11,12)/t2-,4-,5-/m0/s1
• InChIKey: SZYHSWNETPABDR-SMYKQSBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,3S)-2-amino-3-(trifluoromethyl)cyclopropyl]acetic acid
• IUPAC Traditional name: [(1S,2S,3S)-2-amino-3-(trifluoromethyl)cyclopropyl]acetic acid
• Synonyms: 2-[(1S,2S,3S)-2-amino-3-(trifluoromethyl)cyclopropyl]acetic acid

Database IDs

• MDL Number: MFCD17480472
• PubChem SID: 180667725
• PubChem CID: 50989533

CALCULATED PROPERTIES

• Acid pKa: 3.5499039
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5126777
• LogD (pH = 7.4): -2.5103917
• Log P: -2.509517
• Molar Refractivity: 33.1205 cm^3
• Polarizability: 12.82741 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.053

Product Information

• Purity: 95%