ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate

C13H12FN3O3 — CID 3761854

IUPACethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=CNc1ccc(F)cc1
InChIInChI=1S/C13H12FN3O3/c1-2-20-13(19)17-12(18)9(7-15)8-16-11-5-3-10(14)4-6-11/h3-6,8,16H,2H2,1H3,(H,17,18,19)
InChIKeyRICPJVACBPTAEF-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.92
Rot. Bonds4

About ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate

ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate (PubChem CID 3761854) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
PubChem CID3761854
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Nameethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=CNc1ccc(F)cc1
InChIInChI=1S/C13H12FN3O3/c1-2-20-13(19)17-12(18)9(7-15)8-16-11-5-3-10(14)4-6-11/h3-6,8,16H,2H2,1H3,(H,17,18,19)
InChIKeyRICPJVACBPTAEF-UHFFFAOYSA-N
XLogP1.92
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate 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 N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
CID 70546394
ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
CID 3759870
ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate
CID 70547626
ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate
CID 108823977
ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate
CID 170120348
ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
CID 144521542
ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate
CID 177430018
ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate
CID 143550821
(Z)-N-butyl-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108833646
ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate
CID 13014428
methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate
CID 3274265
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate (CID 3761854) is ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate is CCOC(=O)NC(=O)C(C#N)=CNc1ccc(F)cc1.
What is the InChIKey of ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate?
The InChIKey is RICPJVACBPTAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-2-20-13(19)17-12(18)9(7-15)8-16-11-5-3-10(14)4-6-11/h3-6,8,16H,2H2,1H3,(H,17,18,19).
What are the key properties of ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate?
ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate has a molecular weight of 277.26 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate is sourced from PubChem (CID 3761854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).