2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene

C8H3BrF3NO2 — CID 169354253

IUPAC2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene
SMILESO=C=Nc1cccc(OC(F)(F)F)c1Br
InChIInChI=1S/C8H3BrF3NO2/c9-7-5(13-4-14)2-1-3-6(7)15-8(10,11)12/h1-3H
InChIKeyFZHUVJHPHHUMDM-UHFFFAOYSA-N
MW282.02 g/mol
LogP3.32
Rot. Bonds2

About 2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene

2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene (PubChem CID 169354253) has the molecular formula C8H3BrF3NO2 and a molecular weight of 282.02 g/mol. Its IUPAC name is 2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene
PubChem CID169354253
Molecular FormulaC8H3BrF3NO2
Molecular Weight282.02 g/mol
Exact Mass280.93
IUPAC Name2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene
SMILESO=C=Nc1cccc(OC(F)(F)F)c1Br
InChIInChI=1S/C8H3BrF3NO2/c9-7-5(13-4-14)2-1-3-6(7)15-8(10,11)12/h1-3H
InChIKeyFZHUVJHPHHUMDM-UHFFFAOYSA-N
XLogP3.32
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.02
LogP ≤ 53.32
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

1-isocyanato-2-(trifluoromethoxy)benzene
CID 608953
dichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene
CID 158893316
2-bromo-1,3-diisocyanatobenzene;ethane
CID 159499230
1-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene
CID 119091684
2-bromo-3-(trifluoromethoxy)benzenesulfonyl chloride
CID 170997703
1-isocyanato-2-[3-(trifluoromethyl)phenoxy]benzene
CID 162043623
1,8-bis(trifluoromethoxy)naphthalene
CID 118813409
1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone
CID 170997709
5-bromo-1-chloro-2-isocyanato-3-(trifluoromethoxy)benzene
CID 169352238
1-isocyanato-2-(trifluoromethyl)benzene
CID 16794
1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene
CID 86652696
2-chloro-1-isocyanato-3-methoxybenzene
CID 21184848

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene?
The IUPAC name of 2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene (CID 169354253) is 2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene?
The canonical SMILES for 2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene is O=C=Nc1cccc(OC(F)(F)F)c1Br.
What is the InChIKey of 2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene?
The InChIKey is FZHUVJHPHHUMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF3NO2/c9-7-5(13-4-14)2-1-3-6(7)15-8(10,11)12/h1-3H.
What are the key properties of 2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene?
2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene has a molecular weight of 282.02 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 169354253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).