3-bromo-4-fluorobenzoyl isocyanate

C8H3BrFNO2 — CID 107948685

IUPAC3-bromo-4-fluorobenzoyl isocyanate
SMILESO=C=NC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C8H3BrFNO2/c9-6-3-5(1-2-7(6)10)8(13)11-4-12/h1-3H
InChIKeyAUOFCNYLAAHQIO-UHFFFAOYSA-N
MW244.02 g/mol
LogP2.06
Rot. Bonds1

About 3-bromo-4-fluorobenzoyl isocyanate

3-bromo-4-fluorobenzoyl isocyanate (PubChem CID 107948685) has the molecular formula C8H3BrFNO2 and a molecular weight of 244.02 g/mol. Its IUPAC name is 3-bromo-4-fluorobenzoyl isocyanate.

Molecular Properties

Compound Name3-bromo-4-fluorobenzoyl isocyanate
PubChem CID107948685
Molecular FormulaC8H3BrFNO2
Molecular Weight244.02 g/mol
Exact Mass242.93
IUPAC Name3-bromo-4-fluorobenzoyl isocyanate
SMILESO=C=NC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C8H3BrFNO2/c9-6-3-5(1-2-7(6)10)8(13)11-4-12/h1-3H
InChIKeyAUOFCNYLAAHQIO-UHFFFAOYSA-N
XLogP2.06
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.02
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-fluorobenzoyl bromide
CID 3018761
2-bromo-1-(3-bromo-4-fluorophenyl)ethanone
CID 2782783
2-bromo-1-(3-bromo-4-fluorophenyl)-2-chloroethanone
CID 155932134
3-bromo-4-fluoro-N'-hydroxybenzenecarboximidamide
CID 2756972
(3-bromo-4-fluorophenyl)-(2-bromophenyl)methanone
CID 79736368
(E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid
CID 166092218
1-(3-bromo-4-fluorophenyl)-3-chloropropan-1-one
CID 82122677
3-bromo-4-fluorobenzenecarbothioamide
CID 79023809
5-bromothiophene-3-carbonyl isocyanate
CID 103513067
1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 62914265
3-bromo-4-fluoro-N-(2,3,5,6-tetrafluorophenyl)benzamide
CID 107953830
3-bromo-4-fluoro-N-(2,4,5-trifluorophenyl)benzamide
CID 103707329

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluorobenzoyl isocyanate?
The IUPAC name of 3-bromo-4-fluorobenzoyl isocyanate (CID 107948685) is 3-bromo-4-fluorobenzoyl isocyanate.
What is the SMILES notation for 3-bromo-4-fluorobenzoyl isocyanate?
The canonical SMILES for 3-bromo-4-fluorobenzoyl isocyanate is O=C=NC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluorobenzoyl isocyanate?
The InChIKey is AUOFCNYLAAHQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrFNO2/c9-6-3-5(1-2-7(6)10)8(13)11-4-12/h1-3H.
What are the key properties of 3-bromo-4-fluorobenzoyl isocyanate?
3-bromo-4-fluorobenzoyl isocyanate has a molecular weight of 244.02 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluorobenzoyl isocyanate is sourced from PubChem (CID 107948685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).