ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate

C13H11F3N2O2 — CID 2150064

IUPACethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O2/c1-2-20-12(19)9(7-17)8-18-11-5-3-4-10(6-11)13(14,15)16/h3-6,8,18H,2H2,1H3/b9-8+
InChIKeyFNHPLXBWPGHIAL-CMDGGOBGSA-N
MW284.24 g/mol
LogP3.09
Rot. Bonds4

About ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate

ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate (PubChem CID 2150064) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
PubChem CID2150064
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Nameethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O2/c1-2-20-12(19)9(7-17)8-18-11-5-3-4-10(6-11)13(14,15)16/h3-6,8,18H,2H2,1H3/b9-8+
InChIKeyFNHPLXBWPGHIAL-CMDGGOBGSA-N
XLogP3.09
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.09
H-Bond Donors ≤ 51
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'}

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Related Compounds

ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
CID 144521542
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
[(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid
CID 90197114
ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate
CID 41386494
ethyl (E)-2-cyano-3-[3-(dimethylcarbamoyl)anilino]prop-2-enoate
CID 17231934
ethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 17197549
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108850662
ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate
CID 17169949
methyl (Z)-2-cyano-3-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]prop-2-enoate
CID 28639320
ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
CID 45034304
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate (CID 2150064) is ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate?
The InChIKey is FNHPLXBWPGHIAL-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-2-20-12(19)9(7-17)8-18-11-5-3-4-10(6-11)13(14,15)16/h3-6,8,18H,2H2,1H3/b9-8+.
What are the key properties of ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate?
ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate has a molecular weight of 284.24 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate is sourced from PubChem (CID 2150064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).