ethyl 2-cyano-4,4,4-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate

C14H9F6NO2 — CID 140766671

IUPACethyl 2-cyano-4,4,4-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate
SMILESCCOC(=O)C(C#N)=C(c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C14H9F6NO2/c1-2-23-12(22)10(7-21)11(14(18,19)20)8-3-5-9(6-4-8)13(15,16)17/h3-6H,2H2,1H3
InChIKeyUMSYKYCULXCMAD-UHFFFAOYSA-N
MW337.22 g/mol
LogP4.11
Rot. Bonds3

About ethyl 2-cyano-4,4,4-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate

ethyl 2-cyano-4,4,4-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate (PubChem CID 140766671) has the molecular formula C14H9F6NO2 and a molecular weight of 337.22 g/mol. Its IUPAC name is ethyl 2-cyano-4,4,4-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-4,4,4-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate
PubChem CID140766671
Molecular FormulaC14H9F6NO2
Molecular Weight337.22 g/mol
Exact Mass337.05
IUPAC Nameethyl 2-cyano-4,4,4-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate
SMILESCCOC(=O)C(C#N)=C(c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C14H9F6NO2/c1-2-23-12(22)10(7-21)11(14(18,19)20)8-3-5-9(6-4-8)13(15,16)17/h3-6H,2H2,1H3
InChIKeyUMSYKYCULXCMAD-UHFFFAOYSA-N
XLogP4.11
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 54144529
ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate
CID 98044853
ethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate
CID 142466779
ethyl (E)-2-cyano-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 11553167
ethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 11582161
ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 169091906
ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
ethyl 3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate
CID 91331196
(E)-2-cyano-3-hydroxy-3-(2,2,3,3-tetramethylcyclopropyl)-N-[4-(trifluoromethyl)phenoxy]prop-2-enamide
CID 87588866

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4,4,4-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate?
The IUPAC name of ethyl 2-cyano-4,4,4-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate (CID 140766671) is ethyl 2-cyano-4,4,4-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate.
What is the SMILES notation for ethyl 2-cyano-4,4,4-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate?
The canonical SMILES for ethyl 2-cyano-4,4,4-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate is CCOC(=O)C(C#N)=C(c1ccc(C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-cyano-4,4,4-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate?
The InChIKey is UMSYKYCULXCMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6NO2/c1-2-23-12(22)10(7-21)11(14(18,19)20)8-3-5-9(6-4-8)13(15,16)17/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-cyano-4,4,4-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate?
ethyl 2-cyano-4,4,4-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate has a molecular weight of 337.22 g/mol, XLogP of 4.11, 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-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate is sourced from PubChem (CID 140766671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).