[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate

C14H10BrFN2O2 — CID 5344873

IUPAC[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate
SMILESN/C(=N\OC(=O)c1cccc(F)c1)c1ccc(Br)cc1
InChIInChI=1S/C14H10BrFN2O2/c15-11-6-4-9(5-7-11)13(17)18-20-14(19)10-2-1-3-12(16)8-10/h1-8H,(H2,17,18)
InChIKeyOICRTTPGSQJHSG-UHFFFAOYSA-N
MW337.15 g/mol
LogP3.07
Rot. Bonds3

About [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate

[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate (PubChem CID 5344873) has the molecular formula C14H10BrFN2O2 and a molecular weight of 337.15 g/mol. Its IUPAC name is [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate
PubChem CID5344873
Molecular FormulaC14H10BrFN2O2
Molecular Weight337.15 g/mol
Exact Mass335.99
IUPAC Name[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate
SMILESN/C(=N\OC(=O)c1cccc(F)c1)c1ccc(Br)cc1
InChIInChI=1S/C14H10BrFN2O2/c15-11-6-4-9(5-7-11)13(17)18-20-14(19)10-2-1-3-12(16)8-10/h1-8H,(H2,17,18)
InChIKeyOICRTTPGSQJHSG-UHFFFAOYSA-N
XLogP3.07
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.15
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate
CID 2876742
[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
CID 5332729
[2-(4-bromophenyl)-2-oxoethyl] 3-fluorobenzoate
CID 19132570
[[amino-(4-bromophenyl)methylidene]amino] 4-chlorobenzoate
CID 2869302
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
CID 5344837
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate
CID 19291853
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate
CID 178138720
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
CID 19294249
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate
CID 19298217
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chlorobenzoate
CID 19292058

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate?
The IUPAC name of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate (CID 5344873) is [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate.
What is the SMILES notation for [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate?
The canonical SMILES for [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate is N/C(=N\OC(=O)c1cccc(F)c1)c1ccc(Br)cc1.
What is the InChIKey of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate?
The InChIKey is OICRTTPGSQJHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O2/c15-11-6-4-9(5-7-11)13(17)18-20-14(19)10-2-1-3-12(16)8-10/h1-8H,(H2,17,18).
What are the key properties of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate?
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate has a molecular weight of 337.15 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate is sourced from PubChem (CID 5344873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).