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

C14H12F3N3O3 — CID 70546865

IUPACethyl N-[2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=CNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3N3O3/c1-2-23-13(22)20-12(21)9(7-18)8-19-11-5-3-10(4-6-11)14(15,16)17/h3-6,8,19H,2H2,1H3,(H,20,21,22)
InChIKeyICFOVJSKVADFBR-UHFFFAOYSA-N
MW327.26 g/mol
LogP2.80
Rot. Bonds4

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

ethyl N-[2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate (PubChem CID 70546865) has the molecular formula C14H12F3N3O3 and a molecular weight of 327.26 g/mol. Its IUPAC name is ethyl N-[2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
PubChem CID70546865
Molecular FormulaC14H12F3N3O3
Molecular Weight327.26 g/mol
Exact Mass327.08
IUPAC Nameethyl N-[2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=CNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3N3O3/c1-2-23-13(22)20-12(21)9(7-18)8-19-11-5-3-10(4-6-11)14(15,16)17/h3-6,8,19H,2H2,1H3,(H,20,21,22)
InChIKeyICFOVJSKVADFBR-UHFFFAOYSA-N
XLogP2.80
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.80
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-[4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate (CID 70546865) is ethyl N-[2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate is CCOC(=O)NC(=O)C(C#N)=CNc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl N-[2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate?
The InChIKey is ICFOVJSKVADFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3/c1-2-23-13(22)20-12(21)9(7-18)8-19-11-5-3-10(4-6-11)14(15,16)17/h3-6,8,19H,2H2,1H3,(H,20,21,22).
What are the key properties of ethyl N-[2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate?
ethyl N-[2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]carbamate has a molecular weight of 327.26 g/mol, XLogP of 2.80, 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-(trifluoromethyl)anilino]prop-2-enoyl]carbamate is sourced from PubChem (CID 70546865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).