ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate

C11H9F3O3 — CID 91658512

IUPACethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C(F)F)c(F)c1
InChIInChI=1S/C11H9F3O3/c1-2-17-11(16)9(15)6-3-4-7(10(13)14)8(12)5-6/h3-5,10H,2H2,1H3
InChIKeySVXHBKRXBAGHOR-UHFFFAOYSA-N
MW246.18 g/mol
LogP2.51
Rot. Bonds4

About ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate

ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate (PubChem CID 91658512) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate
PubChem CID91658512
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Nameethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C(F)F)c(F)c1
InChIInChI=1S/C11H9F3O3/c1-2-17-11(16)9(15)6-3-4-7(10(13)14)8(12)5-6/h3-5,10H,2H2,1H3
InChIKeySVXHBKRXBAGHOR-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate
CID 91655173
ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate
CID 117398681
ethyl 2-(3-fluoro-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117328159
ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
CID 91658528
ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate
CID 117425254
ethyl 2-(6-hydroxynaphthalen-2-yl)-2-oxoacetate
CID 53231119
ethyl 2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetate
CID 117475900
ethyl 2-[3-(1-fluoroethyl)phenyl]-2-oxoacetate
CID 117321599
ethyl 2-(3-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
CID 117486957
ethyl 2-[4-(difluoromethylsulfanyl)phenyl]-2-oxoacetate
CID 117404427
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate
CID 117398673

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate (CID 91658512) is ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(C(F)F)c(F)c1.
What is the InChIKey of ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate?
The InChIKey is SVXHBKRXBAGHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-2-17-11(16)9(15)6-3-4-7(10(13)14)8(12)5-6/h3-5,10H,2H2,1H3.
What are the key properties of ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate?
ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate has a molecular weight of 246.18 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate is sourced from PubChem (CID 91658512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).