ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate

C13H11F2N3O3 — CID 70547626

IUPACethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=CNc1c(F)cccc1F
InChIInChI=1S/C13H11F2N3O3/c1-2-21-13(20)18-12(19)8(6-16)7-17-11-9(14)4-3-5-10(11)15/h3-5,7,17H,2H2,1H3,(H,18,19,20)
InChIKeyBENUHEUFXWNBMG-UHFFFAOYSA-N
MW295.25 g/mol
LogP2.06
Rot. Bonds4

About ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate

ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate (PubChem CID 70547626) has the molecular formula C13H11F2N3O3 and a molecular weight of 295.25 g/mol. Its IUPAC name is ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate
PubChem CID70547626
Molecular FormulaC13H11F2N3O3
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Nameethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=CNc1c(F)cccc1F
InChIInChI=1S/C13H11F2N3O3/c1-2-21-13(20)18-12(19)8(6-16)7-17-11-9(14)4-3-5-10(11)15/h3-5,7,17H,2H2,1H3,(H,18,19,20)
InChIKeyBENUHEUFXWNBMG-UHFFFAOYSA-N
XLogP2.06
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 52.06
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'}

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Related Compounds

ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
CID 3761854
ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
CID 70546394
ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate
CID 13014428
ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate
CID 177430018
ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
CID 3759870
ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
CID 144521542
ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate
CID 143550821
methyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate
CID 5188363
ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate
CID 170120348
3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108817702
methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate
CID 3274265
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821058

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate (CID 70547626) is ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate is CCOC(=O)NC(=O)C(C#N)=CNc1c(F)cccc1F.
What is the InChIKey of ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate?
The InChIKey is BENUHEUFXWNBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O3/c1-2-21-13(20)18-12(19)8(6-16)7-17-11-9(14)4-3-5-10(11)15/h3-5,7,17H,2H2,1H3,(H,18,19,20).
What are the key properties of ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate?
ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate has a molecular weight of 295.25 g/mol, XLogP of 2.06, 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-(2,6-difluoroanilino)prop-2-enoyl]carbamate is sourced from PubChem (CID 70547626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).