methyl 2-chloro-3-ethyl-3-(4-fluorophenyl)oxirane-2-carboxylate

C12H12ClFO3 — CID 103354828

IUPACmethyl 2-chloro-3-ethyl-3-(4-fluorophenyl)oxirane-2-carboxylate
SMILESCCC1(c2ccc(F)cc2)OC1(Cl)C(=O)OC
InChIInChI=1S/C12H12ClFO3/c1-3-11(8-4-6-9(14)7-5-8)12(13,17-11)10(15)16-2/h4-7H,3H2,1-2H3
InChIKeyLEWOWYNMNRNIEW-UHFFFAOYSA-N
MW258.68 g/mol
LogP2.57
Rot. Bonds3

About methyl 2-chloro-3-ethyl-3-(4-fluorophenyl)oxirane-2-carboxylate

methyl 2-chloro-3-ethyl-3-(4-fluorophenyl)oxirane-2-carboxylate (PubChem CID 103354828) has the molecular formula C12H12ClFO3 and a molecular weight of 258.68 g/mol. Its IUPAC name is methyl 2-chloro-3-ethyl-3-(4-fluorophenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-3-ethyl-3-(4-fluorophenyl)oxirane-2-carboxylate
PubChem CID103354828
Molecular FormulaC12H12ClFO3
Molecular Weight258.68 g/mol
Exact Mass258.05
IUPAC Namemethyl 2-chloro-3-ethyl-3-(4-fluorophenyl)oxirane-2-carboxylate
SMILESCCC1(c2ccc(F)cc2)OC1(Cl)C(=O)OC
InChIInChI=1S/C12H12ClFO3/c1-3-11(8-4-6-9(14)7-5-8)12(13,17-11)10(15)16-2/h4-7H,3H2,1-2H3
InChIKeyLEWOWYNMNRNIEW-UHFFFAOYSA-N
XLogP2.57
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-ethyl-3-(4-fluorophenyl)-2-propan-2-yloxirane-2-carboxylate
CID 79298959
methyl 3-ethyl-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
CID 66437616
methyl 2-chloro-3-(2,4-difluorophenyl)-3-methyloxirane-2-carboxylate
CID 103354779
methyl 2-chloro-3-(3-fluorophenyl)-3-methyloxirane-2-carboxylate
CID 103354878
methyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate
CID 103354937
methyl 3-[(4-fluorophenyl)methyl]-2,3-dimethyloxirane-2-carboxylate
CID 114834899
methyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66436303
methyl 5-[(4-fluorophenyl)methyl]-4-oxaspiro[2.4]heptane-5-carboxylate
CID 67159889
methyl 3-(4-fluorophenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 138990951
N-[1-(4-fluorophenyl)cyclopropyl]-4-methoxybenzamide
CID 110440290
methyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate
CID 14984831
(2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid
CID 42544161

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-ethyl-3-(4-fluorophenyl)oxirane-2-carboxylate?
The IUPAC name of methyl 2-chloro-3-ethyl-3-(4-fluorophenyl)oxirane-2-carboxylate (CID 103354828) is methyl 2-chloro-3-ethyl-3-(4-fluorophenyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl 2-chloro-3-ethyl-3-(4-fluorophenyl)oxirane-2-carboxylate?
The canonical SMILES for methyl 2-chloro-3-ethyl-3-(4-fluorophenyl)oxirane-2-carboxylate is CCC1(c2ccc(F)cc2)OC1(Cl)C(=O)OC.
What is the InChIKey of methyl 2-chloro-3-ethyl-3-(4-fluorophenyl)oxirane-2-carboxylate?
The InChIKey is LEWOWYNMNRNIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO3/c1-3-11(8-4-6-9(14)7-5-8)12(13,17-11)10(15)16-2/h4-7H,3H2,1-2H3.
What are the key properties of methyl 2-chloro-3-ethyl-3-(4-fluorophenyl)oxirane-2-carboxylate?
methyl 2-chloro-3-ethyl-3-(4-fluorophenyl)oxirane-2-carboxylate has a molecular weight of 258.68 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-ethyl-3-(4-fluorophenyl)oxirane-2-carboxylate is sourced from PubChem (CID 103354828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).