[(E)-(4-bromophenyl)methylideneamino] 4-fluorobenzoate

C14H9BrFNO2 — CID 6871894

IUPAC[(E)-(4-bromophenyl)methylideneamino] 4-fluorobenzoate
SMILESO=C(O/N=C/c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C14H9BrFNO2/c15-12-5-1-10(2-6-12)9-17-19-14(18)11-3-7-13(16)8-4-11/h1-9H/b17-9+
InChIKeyJLUWKOYGOMFQQF-RQZCQDPDSA-N
MW322.13 g/mol
LogP3.78
Rot. Bonds3

About [(E)-(4-bromophenyl)methylideneamino] 4-fluorobenzoate

[(E)-(4-bromophenyl)methylideneamino] 4-fluorobenzoate (PubChem CID 6871894) has the molecular formula C14H9BrFNO2 and a molecular weight of 322.13 g/mol. Its IUPAC name is [(E)-(4-bromophenyl)methylideneamino] 4-fluorobenzoate.

Molecular Properties

Compound Name[(E)-(4-bromophenyl)methylideneamino] 4-fluorobenzoate
PubChem CID6871894
Molecular FormulaC14H9BrFNO2
Molecular Weight322.13 g/mol
Exact Mass320.98
IUPAC Name[(E)-(4-bromophenyl)methylideneamino] 4-fluorobenzoate
SMILESO=C(O/N=C/c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C14H9BrFNO2/c15-12-5-1-10(2-6-12)9-17-19-14(18)11-3-7-13(16)8-4-11/h1-9H/b17-9+
InChIKeyJLUWKOYGOMFQQF-RQZCQDPDSA-N
XLogP3.78
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.13
LogP ≤ 53.78
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 [(E)-(4-bromophenyl)methylideneamino] 4-fluorobenzoate?
The IUPAC name of [(E)-(4-bromophenyl)methylideneamino] 4-fluorobenzoate (CID 6871894) is [(E)-(4-bromophenyl)methylideneamino] 4-fluorobenzoate.
What is the SMILES notation for [(E)-(4-bromophenyl)methylideneamino] 4-fluorobenzoate?
The canonical SMILES for [(E)-(4-bromophenyl)methylideneamino] 4-fluorobenzoate is O=C(O/N=C/c1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of [(E)-(4-bromophenyl)methylideneamino] 4-fluorobenzoate?
The InChIKey is JLUWKOYGOMFQQF-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H9BrFNO2/c15-12-5-1-10(2-6-12)9-17-19-14(18)11-3-7-13(16)8-4-11/h1-9H/b17-9+.
What are the key properties of [(E)-(4-bromophenyl)methylideneamino] 4-fluorobenzoate?
[(E)-(4-bromophenyl)methylideneamino] 4-fluorobenzoate has a molecular weight of 322.13 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-bromophenyl)methylideneamino] 4-fluorobenzoate is sourced from PubChem (CID 6871894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).