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

C8H2BrClF3NO — CID 169352133

IUPAC1-bromo-3-chloro-2-isocyanato-5-(trifluoromethyl)benzene
SMILESO=C=Nc1c(Cl)cc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H2BrClF3NO/c9-5-1-4(8(11,12)13)2-6(10)7(5)14-3-15/h1-2H
InChIKeyDBRPRQPEQQTEIT-UHFFFAOYSA-N
MW300.46 g/mol
LogP4.09
Rot. Bonds1

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

1-bromo-3-chloro-2-isocyanato-5-(trifluoromethyl)benzene (PubChem CID 169352133) has the molecular formula C8H2BrClF3NO and a molecular weight of 300.46 g/mol. Its IUPAC name is 1-bromo-3-chloro-2-isocyanato-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2-isocyanato-5-(trifluoromethyl)benzene
PubChem CID169352133
Molecular FormulaC8H2BrClF3NO
Molecular Weight300.46 g/mol
Exact Mass298.90
IUPAC Name1-bromo-3-chloro-2-isocyanato-5-(trifluoromethyl)benzene
SMILESO=C=Nc1c(Cl)cc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H2BrClF3NO/c9-5-1-4(8(11,12)13)2-6(10)7(5)14-3-15/h1-2H
InChIKeyDBRPRQPEQQTEIT-UHFFFAOYSA-N
XLogP4.09
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.46
LogP ≤ 54.09
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-chloro-2-isocyanato-5-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-3-chloro-2-isocyanato-5-(trifluoromethyl)benzene (CID 169352133) is 1-bromo-3-chloro-2-isocyanato-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-3-chloro-2-isocyanato-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-3-chloro-2-isocyanato-5-(trifluoromethyl)benzene is O=C=Nc1c(Cl)cc(C(F)(F)F)cc1Br.
What is the InChIKey of 1-bromo-3-chloro-2-isocyanato-5-(trifluoromethyl)benzene?
The InChIKey is DBRPRQPEQQTEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrClF3NO/c9-5-1-4(8(11,12)13)2-6(10)7(5)14-3-15/h1-2H.
What are the key properties of 1-bromo-3-chloro-2-isocyanato-5-(trifluoromethyl)benzene?
1-bromo-3-chloro-2-isocyanato-5-(trifluoromethyl)benzene has a molecular weight of 300.46 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-2-isocyanato-5-(trifluoromethyl)benzene is sourced from PubChem (CID 169352133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).