ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate

C15H14F3N3O3 — CID 54483191

IUPACethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)/C=N/c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C15H14F3N3O3/c1-3-24-14(23)21-13(22)10(7-19)8-20-12-5-4-11(6-9(12)2)15(16,17)18/h4-6,8,10H,3H2,1-2H3,(H,21,22,23)/b20-8+
InChIKeyXQLNJWHKNHIAHJ-DNTJNYDQSA-N
MW341.29 g/mol
LogP3.13
Rot. Bonds4

About ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate

ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate (PubChem CID 54483191) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate
PubChem CID54483191
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Nameethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)/C=N/c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C15H14F3N3O3/c1-3-24-14(23)21-13(22)10(7-19)8-20-12-5-4-11(6-9(12)2)15(16,17)18/h4-6,8,10H,3H2,1-2H3,(H,21,22,23)/b20-8+
InChIKeyXQLNJWHKNHIAHJ-DNTJNYDQSA-N
XLogP3.13
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-cyano-3-(4-fluoro-2-methylphenyl)iminopropanoyl]carbamate
CID 53692900
ethyl N-[2-cyano-3-(2,6-difluorophenyl)iminopropanoyl]carbamate
CID 53701893
ethyl N-[2-cyano-3-(3-fluorophenyl)iminopropanoyl]carbamate
CID 53782828
ethyl N-[2-cyano-3-[2-fluoro-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate
CID 53866257
ethyl N-[3-[2-chloro-4-(trifluoromethyl)phenyl]imino-2-cyanopropanoyl]carbamate
CID 53876062
ethyl N-[2-cyano-3-(2-fluorophenyl)iminopropanoyl]carbamate
CID 53959477
ethyl N-[2-cyano-3-(2-fluoro-4-methylphenyl)iminopropanoyl]carbamate
CID 54426995
ethyl N-[2-cyano-3-[4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate
CID 54483564
ethyl N-[2-cyano-3-[2-(trifluoromethyl)phenyl]iminopropanoyl]carbamate
CID 54489918
ethyl N-[(Z)-2-cyano-3-[2-methyl-4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
CID 70545753
ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
CID 70545755
methyl N-[3-[4-(trifluoromethyl)phenyl]iminopentanoyl]carbamate
CID 91346196

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate (CID 54483191) is ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate is CCOC(=O)NC(=O)C(C#N)/C=N/c1ccc(C(F)(F)F)cc1C.
What is the InChIKey of ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate?
The InChIKey is XQLNJWHKNHIAHJ-DNTJNYDQSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c1-3-24-14(23)21-13(22)10(7-19)8-20-12-5-4-11(6-9(12)2)15(16,17)18/h4-6,8,10H,3H2,1-2H3,(H,21,22,23)/b20-8+.
What are the key properties of ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate?
ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate has a molecular weight of 341.29 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate is sourced from PubChem (CID 54483191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).