1-bromo-3,5-difluoro-2-isocyanatobenzene

C7H2BrF2NO — CID 2733364

IUPAC1-bromo-3,5-difluoro-2-isocyanatobenzene
SMILESO=C=Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C7H2BrF2NO/c8-5-1-4(9)2-6(10)7(5)11-3-12/h1-2H
InChIKeyNPRYGRLJCFTSBA-UHFFFAOYSA-N
MW234.00 g/mol
LogP2.69
Rot. Bonds1

About 1-bromo-3,5-difluoro-2-isocyanatobenzene

1-bromo-3,5-difluoro-2-isocyanatobenzene (PubChem CID 2733364) has the molecular formula C7H2BrF2NO and a molecular weight of 234.00 g/mol. Its IUPAC name is 1-bromo-3,5-difluoro-2-isocyanatobenzene.

Molecular Properties

Compound Name1-bromo-3,5-difluoro-2-isocyanatobenzene
PubChem CID2733364
Molecular FormulaC7H2BrF2NO
Molecular Weight234.00 g/mol
Exact Mass232.93
IUPAC Name1-bromo-3,5-difluoro-2-isocyanatobenzene
SMILESO=C=Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C7H2BrF2NO/c8-5-1-4(9)2-6(10)7(5)11-3-12/h1-2H
InChIKeyNPRYGRLJCFTSBA-UHFFFAOYSA-N
XLogP2.69
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.00
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,5-difluoro-2-isocyanatobenzene?
The IUPAC name of 1-bromo-3,5-difluoro-2-isocyanatobenzene (CID 2733364) is 1-bromo-3,5-difluoro-2-isocyanatobenzene.
What is the SMILES notation for 1-bromo-3,5-difluoro-2-isocyanatobenzene?
The canonical SMILES for 1-bromo-3,5-difluoro-2-isocyanatobenzene is O=C=Nc1c(F)cc(F)cc1Br.
What is the InChIKey of 1-bromo-3,5-difluoro-2-isocyanatobenzene?
The InChIKey is NPRYGRLJCFTSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrF2NO/c8-5-1-4(9)2-6(10)7(5)11-3-12/h1-2H.
What are the key properties of 1-bromo-3,5-difluoro-2-isocyanatobenzene?
1-bromo-3,5-difluoro-2-isocyanatobenzene has a molecular weight of 234.00 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,5-difluoro-2-isocyanatobenzene is sourced from PubChem (CID 2733364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).