methyl 2-chloro-3-(3-fluorophenyl)-3-methyloxirane-2-carboxylate

C11H10ClFO3 — CID 103354878

IUPACmethyl 2-chloro-3-(3-fluorophenyl)-3-methyloxirane-2-carboxylate
SMILESCOC(=O)C1(Cl)OC1(C)c1cccc(F)c1
InChIInChI=1S/C11H10ClFO3/c1-10(7-4-3-5-8(13)6-7)11(12,16-10)9(14)15-2/h3-6H,1-2H3
InChIKeyQHIOWUKNJSWGGC-UHFFFAOYSA-N
MW244.65 g/mol
LogP2.18
Rot. Bonds2

About methyl 2-chloro-3-(3-fluorophenyl)-3-methyloxirane-2-carboxylate

methyl 2-chloro-3-(3-fluorophenyl)-3-methyloxirane-2-carboxylate (PubChem CID 103354878) has the molecular formula C11H10ClFO3 and a molecular weight of 244.65 g/mol. Its IUPAC name is methyl 2-chloro-3-(3-fluorophenyl)-3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(3-fluorophenyl)-3-methyloxirane-2-carboxylate
PubChem CID103354878
Molecular FormulaC11H10ClFO3
Molecular Weight244.65 g/mol
Exact Mass244.03
IUPAC Namemethyl 2-chloro-3-(3-fluorophenyl)-3-methyloxirane-2-carboxylate
SMILESCOC(=O)C1(Cl)OC1(C)c1cccc(F)c1
InChIInChI=1S/C11H10ClFO3/c1-10(7-4-3-5-8(13)6-7)11(12,16-10)9(14)15-2/h3-6H,1-2H3
InChIKeyQHIOWUKNJSWGGC-UHFFFAOYSA-N
XLogP2.18
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.65
LogP ≤ 52.18
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-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate
CID 103354937
methyl 2-chloro-3-(2,4-difluorophenyl)-3-methyloxirane-2-carboxylate
CID 103354779
methyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66437174
methyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate
CID 114486517
methyl 3-(3-methoxyphenyl)-3-methyl-2-propan-2-yloxirane-2-carboxylate
CID 79298856
ethyl 2,3-diethyl-3-(3-fluorophenyl)oxirane-2-carboxylate
CID 114873122
methyl 1-[dimethylamino-(3-fluorophenyl)methyl]cyclopropane-1-carboxylate
CID 116912777
methyl 2-amino-2-[1-(3-fluorophenyl)cyclopropyl]propanoate
CID 115041992
2-(3-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 70487750
N-[1-(3-fluorophenyl)cyclopropyl]-2,2-dimethylpropanamide
CID 110479683
2-chloro-N-[1-(3-fluorophenyl)cyclopropyl]acetamide
CID 166403981
methyl 3-fluorobenzoate
CID 521184

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(3-fluorophenyl)-3-methyloxirane-2-carboxylate?
The IUPAC name of methyl 2-chloro-3-(3-fluorophenyl)-3-methyloxirane-2-carboxylate (CID 103354878) is methyl 2-chloro-3-(3-fluorophenyl)-3-methyloxirane-2-carboxylate.
What is the SMILES notation for methyl 2-chloro-3-(3-fluorophenyl)-3-methyloxirane-2-carboxylate?
The canonical SMILES for methyl 2-chloro-3-(3-fluorophenyl)-3-methyloxirane-2-carboxylate is COC(=O)C1(Cl)OC1(C)c1cccc(F)c1.
What is the InChIKey of methyl 2-chloro-3-(3-fluorophenyl)-3-methyloxirane-2-carboxylate?
The InChIKey is QHIOWUKNJSWGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO3/c1-10(7-4-3-5-8(13)6-7)11(12,16-10)9(14)15-2/h3-6H,1-2H3.
What are the key properties of methyl 2-chloro-3-(3-fluorophenyl)-3-methyloxirane-2-carboxylate?
methyl 2-chloro-3-(3-fluorophenyl)-3-methyloxirane-2-carboxylate has a molecular weight of 244.65 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(3-fluorophenyl)-3-methyloxirane-2-carboxylate is sourced from PubChem (CID 103354878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).