ethyl 2-cyano-4,4,4-trifluorobutanoate

C7H8F3NO2 — CID 15353568

IUPACethyl 2-cyano-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C(C#N)CC(F)(F)F
InChIInChI=1S/C7H8F3NO2/c1-2-13-6(12)5(4-11)3-7(8,9)10/h5H,2-3H2,1H3
InChIKeyOCJWTEGCFPZPTP-UHFFFAOYSA-N
MW195.14 g/mol
LogP1.64
Rot. Bonds3

About ethyl 2-cyano-4,4,4-trifluorobutanoate

ethyl 2-cyano-4,4,4-trifluorobutanoate (PubChem CID 15353568) has the molecular formula C7H8F3NO2 and a molecular weight of 195.14 g/mol. Its IUPAC name is ethyl 2-cyano-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 2-cyano-4,4,4-trifluorobutanoate
PubChem CID15353568
Molecular FormulaC7H8F3NO2
Molecular Weight195.14 g/mol
Exact Mass195.05
IUPAC Nameethyl 2-cyano-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C(C#N)CC(F)(F)F
InChIInChI=1S/C7H8F3NO2/c1-2-13-6(12)5(4-11)3-7(8,9)10/h5H,2-3H2,1H3
InChIKeyOCJWTEGCFPZPTP-UHFFFAOYSA-N
XLogP1.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-cyanobutanoate
CID 219611
Ethyl 2-cyano-3-methylbutanoate
CID 254668
Ethyl 2,3-Dicyanopropionate
CID 10725530
Butanoic acid, 4-cyano-2,2-difluoro-, ethyl ester
CID 10559198
Ethyl 3-cyanobutanoate
CID 316536
Ethyl 3-cyano-2-methylpropanoate
CID 21539346
Ethyl 2-cyano-3,3,3-trifluoropropanoate
CID 13398031
Methyl 2-cyano-4,4,4-trifluorobutanoate
CID 14248122
Ethyl 4-cyano-2-(difluoromethyl)butanoate
CID 22237035
Ethyl 2-cyano-4,4,4-trifluoro-3-oxobutanoate
CID 53732909
Ethyl 2-cyano-4-fluorobutanoate
CID 81755343
Ethyl 2-cyano-4-fluoro-2-methylbutanoate
CID 81756279

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 2-cyano-4,4,4-trifluorobutanoate (CID 15353568) is ethyl 2-cyano-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 2-cyano-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 2-cyano-4,4,4-trifluorobutanoate is CCOC(=O)C(C#N)CC(F)(F)F.
What is the InChIKey of ethyl 2-cyano-4,4,4-trifluorobutanoate?
The InChIKey is OCJWTEGCFPZPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO2/c1-2-13-6(12)5(4-11)3-7(8,9)10/h5H,2-3H2,1H3.
What are the key properties of ethyl 2-cyano-4,4,4-trifluorobutanoate?
ethyl 2-cyano-4,4,4-trifluorobutanoate has a molecular weight of 195.14 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4,4,4-trifluorobutanoate is sourced from PubChem (CID 15353568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).