ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate

C13H10F3NO2 — CID 169481036

IUPACethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H10F3NO2/c1-2-19-12(18)6-4-9-3-5-11(13(14,15)16)7-10(9)8-17/h3-7H,2H2,1H3
InChIKeyUQZYHONVWGYTKQ-UHFFFAOYSA-N
MW269.22 g/mol
LogP3.15
Rot. Bonds3

About ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate

ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 169481036) has the molecular formula C13H10F3NO2 and a molecular weight of 269.22 g/mol. Its IUPAC name is ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID169481036
Molecular FormulaC13H10F3NO2
Molecular Weight269.22 g/mol
Exact Mass269.07
IUPAC Nameethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H10F3NO2/c1-2-19-12(18)6-4-9-3-5-11(13(14,15)16)7-10(9)8-17/h3-7H,2H2,1H3
InChIKeyUQZYHONVWGYTKQ-UHFFFAOYSA-N
XLogP3.15
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
ethyl 3-(2-cyano-4-phenylphenyl)prop-2-enoate
CID 67461970
4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
CID 169481061
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
ethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 76590475
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201
(E)-3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171028857
3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 169461005
ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 169091906
ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 87393641
ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate
CID 87973811

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate (CID 169481036) is ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is UQZYHONVWGYTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2/c1-2-19-12(18)6-4-9-3-5-11(13(14,15)16)7-10(9)8-17/h3-7H,2H2,1H3.
What are the key properties of ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate?
ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 269.22 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 169481036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).