1-bromo-2-(1,1-difluoro-3-isocyanatopropyl)benzene

C10H8BrF2NO — CID 84810772

IUPAC1-bromo-2-(1,1-difluoro-3-isocyanatopropyl)benzene
SMILESO=C=NCCC(F)(F)c1ccccc1Br
InChIInChI=1S/C10H8BrF2NO/c11-9-4-2-1-3-8(9)10(12,13)5-6-14-7-15/h1-4H,5-6H2
InChIKeyWURDEZKXHSKNGB-UHFFFAOYSA-N
MW276.08 g/mol
LogP3.27
Rot. Bonds4

About 1-bromo-2-(1,1-difluoro-3-isocyanatopropyl)benzene

1-bromo-2-(1,1-difluoro-3-isocyanatopropyl)benzene (PubChem CID 84810772) has the molecular formula C10H8BrF2NO and a molecular weight of 276.08 g/mol. Its IUPAC name is 1-bromo-2-(1,1-difluoro-3-isocyanatopropyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(1,1-difluoro-3-isocyanatopropyl)benzene
PubChem CID84810772
Molecular FormulaC10H8BrF2NO
Molecular Weight276.08 g/mol
Exact Mass274.98
IUPAC Name1-bromo-2-(1,1-difluoro-3-isocyanatopropyl)benzene
SMILESO=C=NCCC(F)(F)c1ccccc1Br
InChIInChI=1S/C10H8BrF2NO/c11-9-4-2-1-3-8(9)10(12,13)5-6-14-7-15/h1-4H,5-6H2
InChIKeyWURDEZKXHSKNGB-UHFFFAOYSA-N
XLogP3.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 53.27
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-2-(1,1-difluoro-3-isocyanatopropyl)benzene?
The IUPAC name of 1-bromo-2-(1,1-difluoro-3-isocyanatopropyl)benzene (CID 84810772) is 1-bromo-2-(1,1-difluoro-3-isocyanatopropyl)benzene.
What is the SMILES notation for 1-bromo-2-(1,1-difluoro-3-isocyanatopropyl)benzene?
The canonical SMILES for 1-bromo-2-(1,1-difluoro-3-isocyanatopropyl)benzene is O=C=NCCC(F)(F)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-(1,1-difluoro-3-isocyanatopropyl)benzene?
The InChIKey is WURDEZKXHSKNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NO/c11-9-4-2-1-3-8(9)10(12,13)5-6-14-7-15/h1-4H,5-6H2.
What are the key properties of 1-bromo-2-(1,1-difluoro-3-isocyanatopropyl)benzene?
1-bromo-2-(1,1-difluoro-3-isocyanatopropyl)benzene has a molecular weight of 276.08 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1,1-difluoro-3-isocyanatopropyl)benzene is sourced from PubChem (CID 84810772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).