N-[(1E)-2-[(3,4-difluorobenzoyl)amino]buta-1,3-dienyl]ethanimidoyl chloride

C13H11ClF2N2O — CID 89311601

IUPACN-[(1E)-2-[(3,4-difluorobenzoyl)amino]buta-1,3-dienyl]ethanimidoyl chloride
SMILESC=C/C(=C\N=C(/C)Cl)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H11ClF2N2O/c1-3-10(7-17-8(2)14)18-13(19)9-4-5-11(15)12(16)6-9/h3-7H,1H2,2H3,(H,18,19)/b10-7+,17-8+
InChIKeySRNUWQGHWBMLSI-WQQSFHBXSA-N
MW284.69 g/mol
LogP3.38
Rot. Bonds4

About N-[(1E)-2-[(3,4-difluorobenzoyl)amino]buta-1,3-dienyl]ethanimidoyl chloride

N-[(1E)-2-[(3,4-difluorobenzoyl)amino]buta-1,3-dienyl]ethanimidoyl chloride (PubChem CID 89311601) has the molecular formula C13H11ClF2N2O and a molecular weight of 284.69 g/mol. Its IUPAC name is N-[(1E)-2-[(3,4-difluorobenzoyl)amino]buta-1,3-dienyl]ethanimidoyl chloride.

Molecular Properties

Compound NameN-[(1E)-2-[(3,4-difluorobenzoyl)amino]buta-1,3-dienyl]ethanimidoyl chloride
PubChem CID89311601
Molecular FormulaC13H11ClF2N2O
Molecular Weight284.69 g/mol
Exact Mass284.05
IUPAC NameN-[(1E)-2-[(3,4-difluorobenzoyl)amino]buta-1,3-dienyl]ethanimidoyl chloride
SMILESC=C/C(=C\N=C(/C)Cl)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H11ClF2N2O/c1-3-10(7-17-8(2)14)18-13(19)9-4-5-11(15)12(16)6-9/h3-7H,1H2,2H3,(H,18,19)/b10-7+,17-8+
InChIKeySRNUWQGHWBMLSI-WQQSFHBXSA-N
XLogP3.38
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.69
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-[(3,4-difluorobenzoyl)amino]buta-1,3-dienyl]ethanimidoyl chloride?
The IUPAC name of N-[(1E)-2-[(3,4-difluorobenzoyl)amino]buta-1,3-dienyl]ethanimidoyl chloride (CID 89311601) is N-[(1E)-2-[(3,4-difluorobenzoyl)amino]buta-1,3-dienyl]ethanimidoyl chloride.
What is the SMILES notation for N-[(1E)-2-[(3,4-difluorobenzoyl)amino]buta-1,3-dienyl]ethanimidoyl chloride?
The canonical SMILES for N-[(1E)-2-[(3,4-difluorobenzoyl)amino]buta-1,3-dienyl]ethanimidoyl chloride is C=C/C(=C\N=C(/C)Cl)NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1E)-2-[(3,4-difluorobenzoyl)amino]buta-1,3-dienyl]ethanimidoyl chloride?
The InChIKey is SRNUWQGHWBMLSI-WQQSFHBXSA-N. The full InChI is InChI=1S/C13H11ClF2N2O/c1-3-10(7-17-8(2)14)18-13(19)9-4-5-11(15)12(16)6-9/h3-7H,1H2,2H3,(H,18,19)/b10-7+,17-8+.
What are the key properties of N-[(1E)-2-[(3,4-difluorobenzoyl)amino]buta-1,3-dienyl]ethanimidoyl chloride?
N-[(1E)-2-[(3,4-difluorobenzoyl)amino]buta-1,3-dienyl]ethanimidoyl chloride has a molecular weight of 284.69 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-[(3,4-difluorobenzoyl)amino]buta-1,3-dienyl]ethanimidoyl chloride is sourced from PubChem (CID 89311601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).