5-(chloromethyl)-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole

• ChemBase ID: 277172
• Molecular Formular: C10H8ClF2NO
• Molecular Mass: 231.6264264
• Monoisotopic Mass: 231.026248
• SMILES: C1(=NOC(C1)CCl)c1c(F)cccc1F
• Canonical SMILES: ClCC1ON=C(C1)c1c(F)cccc1F
• InChI: InChI=1S/C10H8ClF2NO/c11-5-6-4-9(14-15-6)10-7(12)2-1-3-8(10)13/h1-3,6H,4-5H2
• InChIKey: CPNPNFBNLASJFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole
• Synonyms: 5-(chloromethyl)-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole

Database IDs

• MDL Number: MFCD19665152
• PubChem SID: 164333082
• PubChem CID: 54594528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8663175
• LogD (pH = 7.4): 2.866336
• Log P: 2.8663363
• Molar Refractivity: 52.3514 cm^3
• Polarizability: 19.732082 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.95

Product Information

• Purity: 95%