(1S,2R,3S)-2-(aminomethyl)-3-(trifluoromethyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 282046
• Molecular Formular: C6H8F3NO2
• Molecular Mass: 183.1284296
• Monoisotopic Mass: 183.05071316
• SMILES: [C@H]1([C@H]([C@H]1CN)C(=O)O)C(F)(F)F
• Canonical SMILES: NC[C@@H]1[C@@H]([C@H]1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C6H8F3NO2/c7-6(8,9)4-2(1-10)3(4)5(11)12/h2-4H,1,10H2,(H,11,12)/t2-,3+,4+/m1/s1
• InChIKey: QRMRUBQKONXROC-UZBSEBFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3S)-2-(aminomethyl)-3-(trifluoromethyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: (1S,2R,3S)-2-(aminomethyl)-3-(trifluoromethyl)cyclopropane-1-carboxylic acid
• Synonyms: (1S,2R,3S)-2-(aminomethyl)-3-(trifluoromethyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD16990704
• PubChem SID: 180667577
• PubChem CID: 50989618

CALCULATED PROPERTIES

• Acid pKa: 3.4929154
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3239279
• LogD (pH = 7.4): -2.321082
• Log P: -2.3207612
• Molar Refractivity: 33.5072 cm^3
• Polarizability: 12.8274 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%