ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate

C15H14F3N3O3 — CID 70545755

IUPACethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=CNc1ccc(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/h4-6,8,20H,3H2,1-2H3,(H,21,22,23)
InChIKeyHGTBCFGWNVCMQS-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.11
Rot. Bonds4

About ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate

ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate (PubChem CID 70545755) 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)anilino]prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
PubChem CID70545755
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Nameethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=CNc1ccc(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/h4-6,8,20H,3H2,1-2H3,(H,21,22,23)
InChIKeyHGTBCFGWNVCMQS-UHFFFAOYSA-N
XLogP3.11
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate (CID 70545755) is ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate is CCOC(=O)NC(=O)C(C#N)=CNc1ccc(C(F)(F)F)cc1C.
What is the InChIKey of ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate?
The InChIKey is HGTBCFGWNVCMQS-UHFFFAOYSA-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/h4-6,8,20H,3H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate?
ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate has a molecular weight of 341.29 g/mol, XLogP of 3.11, 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-methyl-4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate is sourced from PubChem (CID 70545755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).