(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide

C12H11ClFN3O — CID 2805167

IUPAC(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide
SMILESCN(C)/C=C(\C#N)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFN3O/c1-17(2)7-8(6-15)12(18)16-9-3-4-11(14)10(13)5-9/h3-5,7H,1-2H3,(H,16,18)/b8-7+
InChIKeyDMLUQMJMYFWUGV-BQYQJAHWSA-N
MW267.69 g/mol
LogP2.39
Rot. Bonds3

About (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide

(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide (PubChem CID 2805167) has the molecular formula C12H11ClFN3O and a molecular weight of 267.69 g/mol. Its IUPAC name is (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide
PubChem CID2805167
Molecular FormulaC12H11ClFN3O
Molecular Weight267.69 g/mol
Exact Mass267.06
IUPAC Name(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide
SMILESCN(C)/C=C(\C#N)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFN3O/c1-17(2)7-8(6-15)12(18)16-9-3-4-11(14)10(13)5-9/h3-5,7H,1-2H3,(H,16,18)/b8-7+
InChIKeyDMLUQMJMYFWUGV-BQYQJAHWSA-N
XLogP2.39
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide?
The IUPAC name of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide (CID 2805167) is (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide?
The canonical SMILES for (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide is CN(C)/C=C(\C#N)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide?
The InChIKey is DMLUQMJMYFWUGV-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H11ClFN3O/c1-17(2)7-8(6-15)12(18)16-9-3-4-11(14)10(13)5-9/h3-5,7H,1-2H3,(H,16,18)/b8-7+.
What are the key properties of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide?
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide has a molecular weight of 267.69 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide is sourced from PubChem (CID 2805167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).