2-bromo-4-(difluoromethoxy)-1-isocyanatobenzene

C8H4BrF2NO2 — CID 159457941

IUPAC2-bromo-4-(difluoromethoxy)-1-isocyanatobenzene
SMILESO=C=Nc1ccc(OC(F)F)cc1Br
InChIInChI=1S/C8H4BrF2NO2/c9-6-3-5(14-8(10)11)1-2-7(6)12-4-13/h1-3,8H
InChIKeyLUFJWZBTXABYOR-UHFFFAOYSA-N
MW264.03 g/mol
LogP3.02
Rot. Bonds3

About 2-bromo-4-(difluoromethoxy)-1-isocyanatobenzene

2-bromo-4-(difluoromethoxy)-1-isocyanatobenzene (PubChem CID 159457941) has the molecular formula C8H4BrF2NO2 and a molecular weight of 264.03 g/mol. Its IUPAC name is 2-bromo-4-(difluoromethoxy)-1-isocyanatobenzene.

Molecular Properties

Compound Name2-bromo-4-(difluoromethoxy)-1-isocyanatobenzene
PubChem CID159457941
Molecular FormulaC8H4BrF2NO2
Molecular Weight264.03 g/mol
Exact Mass262.94
IUPAC Name2-bromo-4-(difluoromethoxy)-1-isocyanatobenzene
SMILESO=C=Nc1ccc(OC(F)F)cc1Br
InChIInChI=1S/C8H4BrF2NO2/c9-6-3-5(14-8(10)11)1-2-7(6)12-4-13/h1-3,8H
InChIKeyLUFJWZBTXABYOR-UHFFFAOYSA-N
XLogP3.02
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.03
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(difluoromethoxy)benzenethiol
CID 119002575
1-bromo-3-[2-bromo-4-(difluoromethoxy)phenyl]propan-2-one
CID 134616182
1-chloro-3-(difluoromethoxy)-5-isocyanatobenzene
CID 171028430
1-bromo-4-fluoro-2-isocyanatobenzene
CID 24706005
1-bromo-4-(difluoromethoxy)-2-methylsulfanylbenzene
CID 119015899
2-bromo-1-(3-bromopropyl)-4-(difluoromethoxy)benzene
CID 134625353
2,7-bis(difluoromethoxy)naphthalene
CID 119024038
1-bromo-7-(difluoromethoxy)naphthalene
CID 133084223
1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene
CID 117385253
2-(2-bromo-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]ethanone
CID 114968117
2-bromo-N-[4-(difluoromethoxy)phenyl]-4-fluorobenzamide
CID 9273476
4-bromo-6-(difluoromethoxy)quinoline
CID 114763893

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(difluoromethoxy)-1-isocyanatobenzene?
The IUPAC name of 2-bromo-4-(difluoromethoxy)-1-isocyanatobenzene (CID 159457941) is 2-bromo-4-(difluoromethoxy)-1-isocyanatobenzene.
What is the SMILES notation for 2-bromo-4-(difluoromethoxy)-1-isocyanatobenzene?
The canonical SMILES for 2-bromo-4-(difluoromethoxy)-1-isocyanatobenzene is O=C=Nc1ccc(OC(F)F)cc1Br.
What is the InChIKey of 2-bromo-4-(difluoromethoxy)-1-isocyanatobenzene?
The InChIKey is LUFJWZBTXABYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2NO2/c9-6-3-5(14-8(10)11)1-2-7(6)12-4-13/h1-3,8H.
What are the key properties of 2-bromo-4-(difluoromethoxy)-1-isocyanatobenzene?
2-bromo-4-(difluoromethoxy)-1-isocyanatobenzene has a molecular weight of 264.03 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(difluoromethoxy)-1-isocyanatobenzene is sourced from PubChem (CID 159457941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).