ethyl 1-(2,4-difluorobenzoyl)cyclopropane-1-carboxylate

C13H12F2O3 — CID 14994815

IUPACethyl 1-(2,4-difluorobenzoyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C13H12F2O3/c1-2-18-12(17)13(5-6-13)11(16)9-4-3-8(14)7-10(9)15/h3-4,7H,2,5-6H2,1H3
InChIKeyGRXHLYIHJHAVBO-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.49
Rot. Bonds4

About ethyl 1-(2,4-difluorobenzoyl)cyclopropane-1-carboxylate

ethyl 1-(2,4-difluorobenzoyl)cyclopropane-1-carboxylate (PubChem CID 14994815) has the molecular formula C13H12F2O3 and a molecular weight of 254.23 g/mol. Its IUPAC name is ethyl 1-(2,4-difluorobenzoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-difluorobenzoyl)cyclopropane-1-carboxylate
PubChem CID14994815
Molecular FormulaC13H12F2O3
Molecular Weight254.23 g/mol
Exact Mass254.08
IUPAC Nameethyl 1-(2,4-difluorobenzoyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C13H12F2O3/c1-2-18-12(17)13(5-6-13)11(16)9-4-3-8(14)7-10(9)15/h3-4,7H,2,5-6H2,1H3
InChIKeyGRXHLYIHJHAVBO-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
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CID 603034
ethyl 2-(2,4-difluorophenyl)-2-hydroxyiminoacetate
CID 72579109
(2,4-difluorophenyl)-(1-hydroxycyclopentyl)methanone
CID 103447921
1-(2,4-difluorophenyl)-2-(2-ethoxyethoxy)ethanone
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1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate
CID 121307550
(1-ethoxycycloheptyl)-(4-fluoro-2-methylphenyl)methanone
CID 116750841
ethyl N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]carbamate
CID 110479352
2-(1-aminocyclobutyl)-1-(2,4-difluorophenyl)ethanone
CID 116591215
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CID 175249459

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-difluorobenzoyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(2,4-difluorobenzoyl)cyclopropane-1-carboxylate (CID 14994815) is ethyl 1-(2,4-difluorobenzoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-difluorobenzoyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(2,4-difluorobenzoyl)cyclopropane-1-carboxylate is CCOC(=O)C1(C(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of ethyl 1-(2,4-difluorobenzoyl)cyclopropane-1-carboxylate?
The InChIKey is GRXHLYIHJHAVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O3/c1-2-18-12(17)13(5-6-13)11(16)9-4-3-8(14)7-10(9)15/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 1-(2,4-difluorobenzoyl)cyclopropane-1-carboxylate?
ethyl 1-(2,4-difluorobenzoyl)cyclopropane-1-carboxylate has a molecular weight of 254.23 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-difluorobenzoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 14994815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).