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

C8H2BrClF3NO2 — CID 169352238

IUPAC5-bromo-1-chloro-2-isocyanato-3-(trifluoromethoxy)benzene
SMILESO=C=Nc1c(Cl)cc(Br)cc1OC(F)(F)F
InChIInChI=1S/C8H2BrClF3NO2/c9-4-1-5(10)7(14-3-15)6(2-4)16-8(11,12)13/h1-2H
InChIKeyGDTAOZIUSRUMEH-UHFFFAOYSA-N
MW316.46 g/mol
LogP3.97
Rot. Bonds2

About 5-bromo-1-chloro-2-isocyanato-3-(trifluoromethoxy)benzene

5-bromo-1-chloro-2-isocyanato-3-(trifluoromethoxy)benzene (PubChem CID 169352238) has the molecular formula C8H2BrClF3NO2 and a molecular weight of 316.46 g/mol. Its IUPAC name is 5-bromo-1-chloro-2-isocyanato-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name5-bromo-1-chloro-2-isocyanato-3-(trifluoromethoxy)benzene
PubChem CID169352238
Molecular FormulaC8H2BrClF3NO2
Molecular Weight316.46 g/mol
Exact Mass314.89
IUPAC Name5-bromo-1-chloro-2-isocyanato-3-(trifluoromethoxy)benzene
SMILESO=C=Nc1c(Cl)cc(Br)cc1OC(F)(F)F
InChIInChI=1S/C8H2BrClF3NO2/c9-4-1-5(10)7(14-3-15)6(2-4)16-8(11,12)13/h1-2H
InChIKeyGDTAOZIUSRUMEH-UHFFFAOYSA-N
XLogP3.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 53.97
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

5-bromo-1-chloro-2-isocyanato-3-(trifluoromethyl)benzene
CID 169352144
1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene
CID 86652696
5-bromo-1-chloro-2-methoxy-3-(trifluoromethoxy)benzene
CID 68757966
1-bromo-3-chloro-2-isocyanato-5-(trifluoromethyl)benzene
CID 169352133
2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene
CID 169354253
2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168606506
5-[4-bromo-2-chloro-6-(trifluoromethoxy)phenyl]furan-2-carbaldehyde
CID 169332018
1,5-dibromo-2-chloro-4-(trifluoromethoxy)benzene
CID 171006157
1-bromo-2,4-dichloro-5-(trifluoromethoxy)benzene
CID 53217040
1-isocyanato-2-(trifluoromethoxy)benzene
CID 608953
5-bromo-2-methyl-1-(trifluoromethoxy)-3-(trifluoromethyl)benzene
CID 171009395
5-bromo-3-chloro-2-(trifluoromethoxy)benzoyl chloride
CID 151998329

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-chloro-2-isocyanato-3-(trifluoromethoxy)benzene?
The IUPAC name of 5-bromo-1-chloro-2-isocyanato-3-(trifluoromethoxy)benzene (CID 169352238) is 5-bromo-1-chloro-2-isocyanato-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 5-bromo-1-chloro-2-isocyanato-3-(trifluoromethoxy)benzene?
The canonical SMILES for 5-bromo-1-chloro-2-isocyanato-3-(trifluoromethoxy)benzene is O=C=Nc1c(Cl)cc(Br)cc1OC(F)(F)F.
What is the InChIKey of 5-bromo-1-chloro-2-isocyanato-3-(trifluoromethoxy)benzene?
The InChIKey is GDTAOZIUSRUMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrClF3NO2/c9-4-1-5(10)7(14-3-15)6(2-4)16-8(11,12)13/h1-2H.
What are the key properties of 5-bromo-1-chloro-2-isocyanato-3-(trifluoromethoxy)benzene?
5-bromo-1-chloro-2-isocyanato-3-(trifluoromethoxy)benzene has a molecular weight of 316.46 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-chloro-2-isocyanato-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 169352238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).