4-[1-(3-bromo-2-fluorophenyl)ethylideneamino]oxybutanoic acid

C12H13BrFNO3 — CID 75689962

IUPAC4-[1-(3-bromo-2-fluorophenyl)ethylideneamino]oxybutanoic acid
SMILESCC(=NOCCCC(=O)O)c1cccc(Br)c1F
InChIInChI=1S/C12H13BrFNO3/c1-8(15-18-7-3-6-11(16)17)9-4-2-5-10(13)12(9)14/h2,4-5H,3,6-7H2,1H3,(H,16,17)
InChIKeyUWFDNAIYAOCWOX-UHFFFAOYSA-N
MW318.14 g/mol
LogP3.19
Rot. Bonds6

About 4-[1-(3-bromo-2-fluorophenyl)ethylideneamino]oxybutanoic acid

4-[1-(3-bromo-2-fluorophenyl)ethylideneamino]oxybutanoic acid (PubChem CID 75689962) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is 4-[1-(3-bromo-2-fluorophenyl)ethylideneamino]oxybutanoic acid.

Molecular Properties

Compound Name4-[1-(3-bromo-2-fluorophenyl)ethylideneamino]oxybutanoic acid
PubChem CID75689962
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Name4-[1-(3-bromo-2-fluorophenyl)ethylideneamino]oxybutanoic acid
SMILESCC(=NOCCCC(=O)O)c1cccc(Br)c1F
InChIInChI=1S/C12H13BrFNO3/c1-8(15-18-7-3-6-11(16)17)9-4-2-5-10(13)12(9)14/h2,4-5H,3,6-7H2,1H3,(H,16,17)
InChIKeyUWFDNAIYAOCWOX-UHFFFAOYSA-N
XLogP3.19
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-bromo-2-fluorophenyl)-N-(2,2-difluoroethoxy)ethanimine
CID 53484347
4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid
CID 107948926
4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid
CID 133143643
methyl (2E)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023853
4-(3-bromo-2-fluorophenyl)butanoic acid
CID 83735555
3-bromo-N-ethoxy-2-fluorobenzamide
CID 106547791
(4Z)-4-phenyl-4-[4-[(E)-1-phenylethylideneamino]oxybutoxyimino]butanoic acid
CID 46229742
3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one
CID 106647099
2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 107949094
(3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone
CID 106647389
2-(3-bromo-2-fluorophenyl)acetic acid
CID 26985260
2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107949455

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromo-2-fluorophenyl)ethylideneamino]oxybutanoic acid?
The IUPAC name of 4-[1-(3-bromo-2-fluorophenyl)ethylideneamino]oxybutanoic acid (CID 75689962) is 4-[1-(3-bromo-2-fluorophenyl)ethylideneamino]oxybutanoic acid.
What is the SMILES notation for 4-[1-(3-bromo-2-fluorophenyl)ethylideneamino]oxybutanoic acid?
The canonical SMILES for 4-[1-(3-bromo-2-fluorophenyl)ethylideneamino]oxybutanoic acid is CC(=NOCCCC(=O)O)c1cccc(Br)c1F.
What is the InChIKey of 4-[1-(3-bromo-2-fluorophenyl)ethylideneamino]oxybutanoic acid?
The InChIKey is UWFDNAIYAOCWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-8(15-18-7-3-6-11(16)17)9-4-2-5-10(13)12(9)14/h2,4-5H,3,6-7H2,1H3,(H,16,17).
What are the key properties of 4-[1-(3-bromo-2-fluorophenyl)ethylideneamino]oxybutanoic acid?
4-[1-(3-bromo-2-fluorophenyl)ethylideneamino]oxybutanoic acid has a molecular weight of 318.14 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromo-2-fluorophenyl)ethylideneamino]oxybutanoic acid is sourced from PubChem (CID 75689962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).