3-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethyloxirane

C11H12ClFO — CID 116864142

IUPAC3-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethyloxirane
SMILESCc1cc(Cl)c(C2OC2(C)C)cc1F
InChIInChI=1S/C11H12ClFO/c1-6-4-8(12)7(5-9(6)13)10-11(2,3)14-10/h4-5,10H,1-3H3
InChIKeyYRZJHLPLUASUBD-UHFFFAOYSA-N
MW214.67 g/mol
LogP3.64
Rot. Bonds1

About 3-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethyloxirane

3-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethyloxirane (PubChem CID 116864142) has the molecular formula C11H12ClFO and a molecular weight of 214.67 g/mol. Its IUPAC name is 3-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethyloxirane
PubChem CID116864142
Molecular FormulaC11H12ClFO
Molecular Weight214.67 g/mol
Exact Mass214.06
IUPAC Name3-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethyloxirane
SMILESCc1cc(Cl)c(C2OC2(C)C)cc1F
InChIInChI=1S/C11H12ClFO/c1-6-4-8(12)7(5-9(6)13)10-11(2,3)14-10/h4-5,10H,1-3H3
InChIKeyYRZJHLPLUASUBD-UHFFFAOYSA-N
XLogP3.64
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.67
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethyloxirane?
The IUPAC name of 3-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethyloxirane (CID 116864142) is 3-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethyloxirane.
What is the SMILES notation for 3-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethyloxirane?
The canonical SMILES for 3-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethyloxirane is Cc1cc(Cl)c(C2OC2(C)C)cc1F.
What is the InChIKey of 3-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethyloxirane?
The InChIKey is YRZJHLPLUASUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO/c1-6-4-8(12)7(5-9(6)13)10-11(2,3)14-10/h4-5,10H,1-3H3.
What are the key properties of 3-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethyloxirane?
3-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethyloxirane has a molecular weight of 214.67 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethyloxirane is sourced from PubChem (CID 116864142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).