[bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate

C20H12F3NO2 — CID 2800151

IUPAC[bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate
SMILESO=C(ON=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H12F3NO2/c21-16-7-1-13(2-8-16)19(14-3-9-17(22)10-4-14)24-26-20(25)15-5-11-18(23)12-6-15/h1-12H
InChIKeyYQDOCIGOVWLRKC-UHFFFAOYSA-N
MW355.32 g/mol
LogP4.71
Rot. Bonds4

About [bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate

[bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate (PubChem CID 2800151) has the molecular formula C20H12F3NO2 and a molecular weight of 355.32 g/mol. Its IUPAC name is [bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate.

Molecular Properties

Compound Name[bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate
PubChem CID2800151
Molecular FormulaC20H12F3NO2
Molecular Weight355.32 g/mol
Exact Mass355.08
IUPAC Name[bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate
SMILESO=C(ON=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H12F3NO2/c21-16-7-1-13(2-8-16)19(14-3-9-17(22)10-4-14)24-26-20(25)15-5-11-18(23)12-6-15/h1-12H
InChIKeyYQDOCIGOVWLRKC-UHFFFAOYSA-N
XLogP4.71
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 54.71
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 [bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate?
The IUPAC name of [bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate (CID 2800151) is [bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate.
What is the SMILES notation for [bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate?
The canonical SMILES for [bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate is O=C(ON=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate?
The InChIKey is YQDOCIGOVWLRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3NO2/c21-16-7-1-13(2-8-16)19(14-3-9-17(22)10-4-14)24-26-20(25)15-5-11-18(23)12-6-15/h1-12H.
What are the key properties of [bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate?
[bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate has a molecular weight of 355.32 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate is sourced from PubChem (CID 2800151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).