[(E)-(3,4-difluorophenyl)methylideneamino] decanoate

C17H23F2NO2 — CID 11587656

IUPAC[(E)-(3,4-difluorophenyl)methylideneamino] decanoate
SMILESCCCCCCCCCC(=O)O/N=C/c1ccc(F)c(F)c1
InChIInChI=1S/C17H23F2NO2/c1-2-3-4-5-6-7-8-9-17(21)22-20-13-14-10-11-15(18)16(19)12-14/h10-13H,2-9H2,1H3/b20-13+
InChIKeyJISPYYANAUAZTA-DEDYPNTBSA-N
MW311.37 g/mol
LogP4.98
Rot. Bonds10

About [(E)-(3,4-difluorophenyl)methylideneamino] decanoate

[(E)-(3,4-difluorophenyl)methylideneamino] decanoate (PubChem CID 11587656) has the molecular formula C17H23F2NO2 and a molecular weight of 311.37 g/mol. Its IUPAC name is [(E)-(3,4-difluorophenyl)methylideneamino] decanoate.

Molecular Properties

Compound Name[(E)-(3,4-difluorophenyl)methylideneamino] decanoate
PubChem CID11587656
Molecular FormulaC17H23F2NO2
Molecular Weight311.37 g/mol
Exact Mass311.17
IUPAC Name[(E)-(3,4-difluorophenyl)methylideneamino] decanoate
SMILESCCCCCCCCCC(=O)O/N=C/c1ccc(F)c(F)c1
InChIInChI=1S/C17H23F2NO2/c1-2-3-4-5-6-7-8-9-17(21)22-20-13-14-10-11-15(18)16(19)12-14/h10-13H,2-9H2,1H3/b20-13+
InChIKeyJISPYYANAUAZTA-DEDYPNTBSA-N
XLogP4.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-(3,4-difluorophenyl)methylideneamino] decanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-(3,4-difluorophenyl)methylideneamino] decanoate?
The IUPAC name of [(E)-(3,4-difluorophenyl)methylideneamino] decanoate (CID 11587656) is [(E)-(3,4-difluorophenyl)methylideneamino] decanoate.
What is the SMILES notation for [(E)-(3,4-difluorophenyl)methylideneamino] decanoate?
The canonical SMILES for [(E)-(3,4-difluorophenyl)methylideneamino] decanoate is CCCCCCCCCC(=O)O/N=C/c1ccc(F)c(F)c1.
What is the InChIKey of [(E)-(3,4-difluorophenyl)methylideneamino] decanoate?
The InChIKey is JISPYYANAUAZTA-DEDYPNTBSA-N. The full InChI is InChI=1S/C17H23F2NO2/c1-2-3-4-5-6-7-8-9-17(21)22-20-13-14-10-11-15(18)16(19)12-14/h10-13H,2-9H2,1H3/b20-13+.
What are the key properties of [(E)-(3,4-difluorophenyl)methylideneamino] decanoate?
[(E)-(3,4-difluorophenyl)methylideneamino] decanoate has a molecular weight of 311.37 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,4-difluorophenyl)methylideneamino] decanoate is sourced from PubChem (CID 11587656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).