ethyl 4-cyano-2-(difluoromethyl)butanoate

C8H11F2NO2 — CID 22237035

IUPACethyl 4-cyano-2-(difluoromethyl)butanoate
SMILESCCOC(=O)C(CCC#N)C(F)F
InChIInChI=1S/C8H11F2NO2/c1-2-13-8(12)6(7(9)10)4-3-5-11/h6-7H,2-4H2,1H3
InChIKeyFULJMTYJSHMBGA-UHFFFAOYSA-N
MW191.18 g/mol
LogP1.73
Rot. Bonds5

About ethyl 4-cyano-2-(difluoromethyl)butanoate

ethyl 4-cyano-2-(difluoromethyl)butanoate (PubChem CID 22237035) has the molecular formula C8H11F2NO2 and a molecular weight of 191.18 g/mol. Its IUPAC name is ethyl 4-cyano-2-(difluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-(difluoromethyl)butanoate
PubChem CID22237035
Molecular FormulaC8H11F2NO2
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Nameethyl 4-cyano-2-(difluoromethyl)butanoate
SMILESCCOC(=O)C(CCC#N)C(F)F
InChIInChI=1S/C8H11F2NO2/c1-2-13-8(12)6(7(9)10)4-3-5-11/h6-7H,2-4H2,1H3
InChIKeyFULJMTYJSHMBGA-UHFFFAOYSA-N
XLogP1.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-cyanohexanoate
CID 98011
Ethyl 2-cyano-3-methylvalerate
CID 98123
Ethyl 2-cyano-2-cyclopropylacetate
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Ethyl 2-cyanopentanoate
CID 249721
Butanoic acid, 4-cyano-2,2-difluoro-, ethyl ester
CID 10559198
Ethyl 1-Cyano-2-(trifluoromethyl)cyclopropanecarboxylate
CID 12154257
2,2-Bis(trifluoromethyl)-4-cyanobutanoic acid methyl ester
CID 44190597
Ethyl 2-cyano-1-fluoro-cyclopropanecarboxylate
CID 135080294
Ethyl 2-cyano-4-methylpentanoate
CID 254670
Trans-2-ethoxyethyl 1-cyano-2-(difluoromethyl)cyclopropanecarboxylate
CID 122208588
Ethyl 2-cyano-6,6,6-trifluorohexanoate
CID 115514814
trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate
CID 134845665

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-(difluoromethyl)butanoate?
The IUPAC name of ethyl 4-cyano-2-(difluoromethyl)butanoate (CID 22237035) is ethyl 4-cyano-2-(difluoromethyl)butanoate.
What is the SMILES notation for ethyl 4-cyano-2-(difluoromethyl)butanoate?
The canonical SMILES for ethyl 4-cyano-2-(difluoromethyl)butanoate is CCOC(=O)C(CCC#N)C(F)F.
What is the InChIKey of ethyl 4-cyano-2-(difluoromethyl)butanoate?
The InChIKey is FULJMTYJSHMBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO2/c1-2-13-8(12)6(7(9)10)4-3-5-11/h6-7H,2-4H2,1H3.
What are the key properties of ethyl 4-cyano-2-(difluoromethyl)butanoate?
ethyl 4-cyano-2-(difluoromethyl)butanoate has a molecular weight of 191.18 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-(difluoromethyl)butanoate is sourced from PubChem (CID 22237035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).