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

C10H4BrF4NO — CID 117112596

IUPAC1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2c(F)c(F)c(Br)c(F)c2F)CC1
InChIInChI=1S/C10H4BrF4NO/c11-5-8(14)6(12)4(7(13)9(5)15)10(1-2-10)16-3-17/h1-2H2
InChIKeyKDIZSAZWIVKTOP-UHFFFAOYSA-N
MW310.04 g/mol
LogP3.33
Rot. Bonds2

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

1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene (PubChem CID 117112596) has the molecular formula C10H4BrF4NO and a molecular weight of 310.04 g/mol. Its IUPAC name is 1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene
PubChem CID117112596
Molecular FormulaC10H4BrF4NO
Molecular Weight310.04 g/mol
Exact Mass308.94
IUPAC Name1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2c(F)c(F)c(Br)c(F)c2F)CC1
InChIInChI=1S/C10H4BrF4NO/c11-5-8(14)6(12)4(7(13)9(5)15)10(1-2-10)16-3-17/h1-2H2
InChIKeyKDIZSAZWIVKTOP-UHFFFAOYSA-N
XLogP3.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.04
LogP ≤ 53.33
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'}

Analyze 1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene (CID 117112596) is 1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2c(F)c(F)c(Br)c(F)c2F)CC1.
What is the InChIKey of 1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene?
The InChIKey is KDIZSAZWIVKTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF4NO/c11-5-8(14)6(12)4(7(13)9(5)15)10(1-2-10)16-3-17/h1-2H2.
What are the key properties of 1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene?
1-bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene has a molecular weight of 310.04 g/mol, XLogP of 3.33, 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-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 117112596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).