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

C16H14FNO2 — CID 5396251

IUPAC[(Z)-1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate
SMILESC/C(=N/OC(=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/b18-12-
InChIKeyKFKKOMPVTPPYPO-PDGQHHTCSA-N
MW271.29 g/mol
LogP3.72
Rot. Bonds3

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

[(Z)-1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate (PubChem CID 5396251) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is [(Z)-1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate.

Molecular Properties

Compound Name[(Z)-1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate
PubChem CID5396251
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name[(Z)-1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate
SMILESC/C(=N/OC(=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/b18-12-
InChIKeyKFKKOMPVTPPYPO-PDGQHHTCSA-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 [(Z)-1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate?
The IUPAC name of [(Z)-1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate (CID 5396251) is [(Z)-1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate.
What is the SMILES notation for [(Z)-1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate?
The canonical SMILES for [(Z)-1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate is C/C(=N/OC(=O)c1ccc(F)cc1)c1ccc(C)cc1.
What is the InChIKey of [(Z)-1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate?
The InChIKey is KFKKOMPVTPPYPO-PDGQHHTCSA-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/b18-12-.
What are the key properties of [(Z)-1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate?
[(Z)-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 [(Z)-1-(4-methylphenyl)ethylideneamino] 4-fluorobenzoate is sourced from PubChem (CID 5396251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).