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

C12H8BrF4NO — CID 117112727

IUPAC1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2c(F)c(F)c(Br)c(F)c2F)CCCC1
InChIInChI=1S/C12H8BrF4NO/c13-7-10(16)8(14)6(9(15)11(7)17)12(18-5-19)3-1-2-4-12/h1-4H2
InChIKeyPELVWOCULAFKQP-UHFFFAOYSA-N
MW338.10 g/mol
LogP4.11
Rot. Bonds2

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

1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene (PubChem CID 117112727) has the molecular formula C12H8BrF4NO and a molecular weight of 338.10 g/mol. Its IUPAC name is 1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene
PubChem CID117112727
Molecular FormulaC12H8BrF4NO
Molecular Weight338.10 g/mol
Exact Mass336.97
IUPAC Name1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2c(F)c(F)c(Br)c(F)c2F)CCCC1
InChIInChI=1S/C12H8BrF4NO/c13-7-10(16)8(14)6(9(15)11(7)17)12(18-5-19)3-1-2-4-12/h1-4H2
InChIKeyPELVWOCULAFKQP-UHFFFAOYSA-N
XLogP4.11
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.10
LogP ≤ 54.11
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-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene?
The IUPAC name of 1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene (CID 117112727) is 1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene is O=C=NC1(c2c(F)c(F)c(Br)c(F)c2F)CCCC1.
What is the InChIKey of 1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene?
The InChIKey is PELVWOCULAFKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF4NO/c13-7-10(16)8(14)6(9(15)11(7)17)12(18-5-19)3-1-2-4-12/h1-4H2.
What are the key properties of 1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene?
1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene has a molecular weight of 338.10 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 117112727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).