ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,4-trifluoro-3-oxobutanoate

C14H11ClF6O3 — CID 122439970

IUPACethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C(F)(F)F
InChIInChI=1S/C14H11ClF6O3/c1-2-24-12(23)8(11(22)14(19,20)21)5-7-3-4-10(15)9(6-7)13(16,17)18/h3-4,6,8H,2,5H2,1H3
InChIKeyAWWHWNRBCPEELR-UHFFFAOYSA-N
MW376.68 g/mol
LogP4.21
Rot. Bonds5

About ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,4-trifluoro-3-oxobutanoate

ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 122439970) has the molecular formula C14H11ClF6O3 and a molecular weight of 376.68 g/mol. Its IUPAC name is ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,4-trifluoro-3-oxobutanoate
PubChem CID122439970
Molecular FormulaC14H11ClF6O3
Molecular Weight376.68 g/mol
Exact Mass376.03
IUPAC Nameethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C(F)(F)F
InChIInChI=1S/C14H11ClF6O3/c1-2-24-12(23)8(11(22)14(19,20)21)5-7-3-4-10(15)9(6-7)13(16,17)18/h3-4,6,8H,2,5H2,1H3
InChIKeyAWWHWNRBCPEELR-UHFFFAOYSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.68
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,4-trifluoro-3-oxobutanoate (CID 122439970) is ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)C(Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is AWWHWNRBCPEELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF6O3/c1-2-24-12(23)8(11(22)14(19,20)21)5-7-3-4-10(15)9(6-7)13(16,17)18/h3-4,6,8H,2,5H2,1H3.
What are the key properties of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,4-trifluoro-3-oxobutanoate?
ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 376.68 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 122439970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).