1-bromo-3-chloro-2,4,5-trifluoro-6-(isocyanatomethyl)benzene

C8H2BrClF3NO — CID 117114811

IUPAC1-bromo-3-chloro-2,4,5-trifluoro-6-(isocyanatomethyl)benzene
SMILESO=C=NCc1c(F)c(F)c(Cl)c(F)c1Br
InChIInChI=1S/C8H2BrClF3NO/c9-4-3(1-14-2-15)6(11)8(13)5(10)7(4)12/h1H2
InChIKeyPNIXVQXMFXCJJY-UHFFFAOYSA-N
MW300.46 g/mol
LogP3.36
Rot. Bonds2

About 1-bromo-3-chloro-2,4,5-trifluoro-6-(isocyanatomethyl)benzene

1-bromo-3-chloro-2,4,5-trifluoro-6-(isocyanatomethyl)benzene (PubChem CID 117114811) has the molecular formula C8H2BrClF3NO and a molecular weight of 300.46 g/mol. Its IUPAC name is 1-bromo-3-chloro-2,4,5-trifluoro-6-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2,4,5-trifluoro-6-(isocyanatomethyl)benzene
PubChem CID117114811
Molecular FormulaC8H2BrClF3NO
Molecular Weight300.46 g/mol
Exact Mass298.90
IUPAC Name1-bromo-3-chloro-2,4,5-trifluoro-6-(isocyanatomethyl)benzene
SMILESO=C=NCc1c(F)c(F)c(Cl)c(F)c1Br
InChIInChI=1S/C8H2BrClF3NO/c9-4-3(1-14-2-15)6(11)8(13)5(10)7(4)12/h1H2
InChIKeyPNIXVQXMFXCJJY-UHFFFAOYSA-N
XLogP3.36
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-2,4,5-trifluoro-6-(isocyanatomethyl)benzene?
The IUPAC name of 1-bromo-3-chloro-2,4,5-trifluoro-6-(isocyanatomethyl)benzene (CID 117114811) is 1-bromo-3-chloro-2,4,5-trifluoro-6-(isocyanatomethyl)benzene.
What is the SMILES notation for 1-bromo-3-chloro-2,4,5-trifluoro-6-(isocyanatomethyl)benzene?
The canonical SMILES for 1-bromo-3-chloro-2,4,5-trifluoro-6-(isocyanatomethyl)benzene is O=C=NCc1c(F)c(F)c(Cl)c(F)c1Br.
What is the InChIKey of 1-bromo-3-chloro-2,4,5-trifluoro-6-(isocyanatomethyl)benzene?
The InChIKey is PNIXVQXMFXCJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrClF3NO/c9-4-3(1-14-2-15)6(11)8(13)5(10)7(4)12/h1H2.
What are the key properties of 1-bromo-3-chloro-2,4,5-trifluoro-6-(isocyanatomethyl)benzene?
1-bromo-3-chloro-2,4,5-trifluoro-6-(isocyanatomethyl)benzene has a molecular weight of 300.46 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-2,4,5-trifluoro-6-(isocyanatomethyl)benzene is sourced from PubChem (CID 117114811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).