(1R,4S,5R)-5-(trifluoromethyl)-2-azabicyclo[2.1.0]pentane

• ChemBase ID: 282094
• Molecular Formular: C5H6F3N
• Molecular Mass: 137.1030496
• Monoisotopic Mass: 137.04523386
• SMILES: [C@H]1([C@@H]2[C@H]1NC2)C(F)(F)F
• Canonical SMILES: FC([C@H]1[C@H]2[C@@H]1CN2)(F)F
• InChI: InChI=1S/C5H6F3N/c6-5(7,8)3-2-1-9-4(2)3/h2-4,9H,1H2/t2-,3-,4-/m1/s1
• InChIKey: VGYBNNPRLCXZNH-BXXZVTAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,5R)-5-(trifluoromethyl)-2-azabicyclo[2.1.0]pentane
• IUPAC Traditional name: (1R,4S,5R)-5-(trifluoromethyl)-2-azabicyclo[2.1.0]pentane
• Synonyms: (1R,4S,5R)-5-(trifluoromethyl)-2-azabicyclo[2.1.0]pentane

Database IDs

• MDL Number: MFCD16990748
• PubChem SID: 180667625
• PubChem CID: 50989350

CALCULATED PROPERTIES

• Polarizability: 9.568422 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.746386
• LogD (pH = 7.4): -1.237795
• Log P: 0.3951725
• Molar Refractivity: 25.1973 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.475

Product Information

• Purity: 95%