[1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate

C16H14FNO2 — CID 708192

IUPAC[1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate
SMILESCC(=NOC(=O)c1ccc(F)cc1)c1ccc(C)cc1
InChIInChI=1S/C16H14FNO2/c1-11-3-5-13(6-4-11)12(2)18-20-16(19)14-7-9-15(17)10-8-14/h3-10H,1-2H3
InChIKeyKFKKOMPVTPPYPO-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.72
Rot. Bonds3

About [1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate

[1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate (PubChem CID 708192) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is [1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate.

Molecular Properties

Compound Name[1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate
PubChem CID708192
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name[1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate
SMILESCC(=NOC(=O)c1ccc(F)cc1)c1ccc(C)cc1
InChIInChI=1S/C16H14FNO2/c1-11-3-5-13(6-4-11)12(2)18-20-16(19)14-7-9-15(17)10-8-14/h3-10H,1-2H3
InChIKeyKFKKOMPVTPPYPO-UHFFFAOYSA-N
XLogP3.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate?
The IUPAC name of [1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate (CID 708192) is [1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate.
What is the SMILES notation for [1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate?
The canonical SMILES for [1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate is CC(=NOC(=O)c1ccc(F)cc1)c1ccc(C)cc1.
What is the InChIKey of [1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate?
The InChIKey is KFKKOMPVTPPYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c1-11-3-5-13(6-4-11)12(2)18-20-16(19)14-7-9-15(17)10-8-14/h3-10H,1-2H3.
What are the key properties of [1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate?
[1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate has a molecular weight of 271.29 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate is sourced from PubChem (CID 708192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).