[1-(4-bromophenyl)ethylideneamino] 2,4-difluorobenzoate

C15H10BrF2NO2 — CID 3467740

IUPAC[1-(4-bromophenyl)ethylideneamino] 2,4-difluorobenzoate
SMILESCC(=NOC(=O)c1ccc(F)cc1F)c1ccc(Br)cc1
InChIInChI=1S/C15H10BrF2NO2/c1-9(10-2-4-11(16)5-3-10)19-21-15(20)13-7-6-12(17)8-14(13)18/h2-8H,1H3
InChIKeyUNKXWCHOJVIQDU-UHFFFAOYSA-N
MW354.15 g/mol
LogP4.31
Rot. Bonds3

About [1-(4-bromophenyl)ethylideneamino] 2,4-difluorobenzoate

[1-(4-bromophenyl)ethylideneamino] 2,4-difluorobenzoate (PubChem CID 3467740) has the molecular formula C15H10BrF2NO2 and a molecular weight of 354.15 g/mol. Its IUPAC name is [1-(4-bromophenyl)ethylideneamino] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[1-(4-bromophenyl)ethylideneamino] 2,4-difluorobenzoate
PubChem CID3467740
Molecular FormulaC15H10BrF2NO2
Molecular Weight354.15 g/mol
Exact Mass352.99
IUPAC Name[1-(4-bromophenyl)ethylideneamino] 2,4-difluorobenzoate
SMILESCC(=NOC(=O)c1ccc(F)cc1F)c1ccc(Br)cc1
InChIInChI=1S/C15H10BrF2NO2/c1-9(10-2-4-11(16)5-3-10)19-21-15(20)13-7-6-12(17)8-14(13)18/h2-8H,1H3
InChIKeyUNKXWCHOJVIQDU-UHFFFAOYSA-N
XLogP4.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.15
LogP ≤ 54.31
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-bromophenyl)ethylideneamino] 2,4-difluorobenzoate?
The IUPAC name of [1-(4-bromophenyl)ethylideneamino] 2,4-difluorobenzoate (CID 3467740) is [1-(4-bromophenyl)ethylideneamino] 2,4-difluorobenzoate.
What is the SMILES notation for [1-(4-bromophenyl)ethylideneamino] 2,4-difluorobenzoate?
The canonical SMILES for [1-(4-bromophenyl)ethylideneamino] 2,4-difluorobenzoate is CC(=NOC(=O)c1ccc(F)cc1F)c1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromophenyl)ethylideneamino] 2,4-difluorobenzoate?
The InChIKey is UNKXWCHOJVIQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2NO2/c1-9(10-2-4-11(16)5-3-10)19-21-15(20)13-7-6-12(17)8-14(13)18/h2-8H,1H3.
What are the key properties of [1-(4-bromophenyl)ethylideneamino] 2,4-difluorobenzoate?
[1-(4-bromophenyl)ethylideneamino] 2,4-difluorobenzoate has a molecular weight of 354.15 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)ethylideneamino] 2,4-difluorobenzoate is sourced from PubChem (CID 3467740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).