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

C13H10F3NO3 — CID 75864718

IUPACethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H10F3NO3/c1-2-19-12(18)10(8-17)7-9-3-5-11(6-4-9)20-13(14,15)16/h3-7H,2H2,1H3
InChIKeyNLEXNRWBPWMFSI-UHFFFAOYSA-N
MW285.22 g/mol
LogP3.06
Rot. Bonds4

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

ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate (PubChem CID 75864718) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
PubChem CID75864718
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Nameethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H10F3NO3/c1-2-19-12(18)10(8-17)7-9-3-5-11(6-4-9)20-13(14,15)16/h3-7H,2H2,1H3
InChIKeyNLEXNRWBPWMFSI-UHFFFAOYSA-N
XLogP3.06
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
CID 90443033
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile
CID 76865709
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide
CID 135072604
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 3819103
ethyl (Z)-2-cyano-3-[4-[(E)-2-cyano-5-hydroxy-3-oxopent-1-en-4-ynyl]phenyl]prop-2-enoate
CID 157179628
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
(4-isocyanophenyl) 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 59920539

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate (CID 75864718) is ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate is CCOC(=O)C(C#N)=Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is NLEXNRWBPWMFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c1-2-19-12(18)10(8-17)7-9-3-5-11(6-4-9)20-13(14,15)16/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 285.22 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 75864718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).