ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate

C14H18F2O2 — CID 117047913

IUPACethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate
SMILESCCOC(=O)C(C)(c1ccc(F)cc1F)C(C)C
InChIInChI=1S/C14H18F2O2/c1-5-18-13(17)14(4,9(2)3)11-7-6-10(15)8-12(11)16/h6-9H,5H2,1-4H3
InChIKeyLCNRCYKSRVAZAI-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.44
Rot. Bonds4

About ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate

ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate (PubChem CID 117047913) has the molecular formula C14H18F2O2 and a molecular weight of 256.29 g/mol. Its IUPAC name is ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate
PubChem CID117047913
Molecular FormulaC14H18F2O2
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC Nameethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate
SMILESCCOC(=O)C(C)(c1ccc(F)cc1F)C(C)C
InChIInChI=1S/C14H18F2O2/c1-5-18-13(17)14(4,9(2)3)11-7-6-10(15)8-12(11)16/h6-9H,5H2,1-4H3
InChIKeyLCNRCYKSRVAZAI-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049865
ethyl 3-(2,4-difluorophenyl)-3-hydroxybutanoate
CID 55071402
ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate
CID 67025344
ethyl 2-(2,4-difluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62364969
ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049641
ethyl 3-(2,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate
CID 79299005
ethyl 3-(2,4-difluorophenyl)-3-(ethylamino)butanoate
CID 65233544
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
ethyl 2,3-dimethyl-2-(4-methylphenyl)butanoate
CID 117047921
ethyl 2-(2,4-difluoroanilino)-2-methylpropanoate
CID 115128672
ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 117047713
ethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate
CID 117049885

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate?
The IUPAC name of ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate (CID 117047913) is ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate is CCOC(=O)C(C)(c1ccc(F)cc1F)C(C)C.
What is the InChIKey of ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate?
The InChIKey is LCNRCYKSRVAZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O2/c1-5-18-13(17)14(4,9(2)3)11-7-6-10(15)8-12(11)16/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate?
ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate has a molecular weight of 256.29 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate is sourced from PubChem (CID 117047913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).