methyl (1S,2S)-1-amino-2-(trifluoromethyl)cyclopropane-1-carboxylate hydrochloride

• ChemBase ID: 268013
• Molecular Formular: C6H9ClF3NO2
• Molecular Mass: 219.5893696
• Monoisotopic Mass: 219.02739087
• SMILES: [C@H]1([C@@](C1)(C(=O)OC)N)C(F)(F)F.Cl
• Canonical SMILES: COC(=O)[C@]1(N)C[C@@H]1C(F)(F)F.Cl
• InChI: InChI=1S/C6H8F3NO2.ClH/c1-12-4(11)5(10)2-3(5)6(7,8)9;/h3H,2,10H2,1H3;1H/t3-,5-;/m0./s1
• InChIKey: UYZXCNHJHNTVNU-WINKWTMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,2S)-1-amino-2-(trifluoromethyl)cyclopropane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl (1S,2S)-1-amino-2-(trifluoromethyl)cyclopropane-1-carboxylate hydrochloride
• Synonyms: methyl (1S,2S)-1-amino-2-(trifluoromethyl)cyclopropane-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD11858171
• PubChem SID: 164323923
• PubChem CID: 43811020

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3992155
• LogD (pH = 7.4): -0.03773861
• Log P: 0.10843477
• Molar Refractivity: 33.276 cm^3
• Polarizability: 13.035116 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.121

Product Information

• Purity: 95%