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

C12H8BrClF3NO — CID 117112729

IUPAC1-bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2c(F)c(F)c(Cl)c(F)c2Br)CCCC1
InChIInChI=1S/C12H8BrClF3NO/c13-7-6(9(15)11(17)8(14)10(7)16)12(18-5-19)3-1-2-4-12/h1-4H2
InChIKeyOLQUJSVBTRPQSP-UHFFFAOYSA-N
MW354.55 g/mol
LogP4.62
Rot. Bonds2

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

1-bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopentyl)benzene (PubChem CID 117112729) has the molecular formula C12H8BrClF3NO and a molecular weight of 354.55 g/mol. Its IUPAC name is 1-bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopentyl)benzene
PubChem CID117112729
Molecular FormulaC12H8BrClF3NO
Molecular Weight354.55 g/mol
Exact Mass352.94
IUPAC Name1-bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2c(F)c(F)c(Cl)c(F)c2Br)CCCC1
InChIInChI=1S/C12H8BrClF3NO/c13-7-6(9(15)11(17)8(14)10(7)16)12(18-5-19)3-1-2-4-12/h1-4H2
InChIKeyOLQUJSVBTRPQSP-UHFFFAOYSA-N
XLogP4.62
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.55
LogP ≤ 54.62
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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Related Compounds

3-Bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene
CID 166055151
3-Bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene
CID 166055222
2-(2-Bromo-4-chloro-3,5,6-trifluorophenyl)propan-2-amine
CID 117111945
1-(2-Bromo-4-chloro-3,5,6-trifluorophenyl)cyclopropan-1-amine
CID 117112469
1-Bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclopropyl)benzene
CID 117112597
1-Bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopropyl)benzene
CID 117112598
1-Chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene
CID 117112726
1-Bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclopentyl)benzene
CID 117112728
1-(2-Bromo-4-chloro-3,5,6-trifluorophenyl)cyclopentan-1-amine
CID 117112856
1-(2-Bromo-4-chloro-3,5,6-trifluorophenyl)cyclobutan-1-amine
CID 117112986
1-Bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117113116
1-Bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclobutyl)benzene
CID 117113117

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopentyl)benzene?
The IUPAC name of 1-bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopentyl)benzene (CID 117112729) is 1-bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 1-bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 1-bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopentyl)benzene is O=C=NC1(c2c(F)c(F)c(Cl)c(F)c2Br)CCCC1.
What is the InChIKey of 1-bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopentyl)benzene?
The InChIKey is OLQUJSVBTRPQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF3NO/c13-7-6(9(15)11(17)8(14)10(7)16)12(18-5-19)3-1-2-4-12/h1-4H2.
What are the key properties of 1-bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopentyl)benzene?
1-bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopentyl)benzene has a molecular weight of 354.55 g/mol, XLogP of 4.62, 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-(1-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 117112729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).