5-bromo-2-fluoro-3-nitro-1-(trifluoromethyl)cyclohepta-1,3,5-triene

C8H4BrF4NO2 — CID 177304541

IUPAC5-bromo-2-fluoro-3-nitro-1-(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESO=[N+]([O-])C1=CC(Br)=CCC(C(F)(F)F)=C1F
InChIInChI=1S/C8H4BrF4NO2/c9-4-1-2-5(8(11,12)13)7(10)6(3-4)14(15)16/h1,3H,2H2
InChIKeyWAOHQSPUPVSMRM-UHFFFAOYSA-N
MW302.02 g/mol
LogP3.62
Rot. Bonds1

About 5-bromo-2-fluoro-3-nitro-1-(trifluoromethyl)cyclohepta-1,3,5-triene

5-bromo-2-fluoro-3-nitro-1-(trifluoromethyl)cyclohepta-1,3,5-triene (PubChem CID 177304541) has the molecular formula C8H4BrF4NO2 and a molecular weight of 302.02 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-nitro-1-(trifluoromethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-nitro-1-(trifluoromethyl)cyclohepta-1,3,5-triene
PubChem CID177304541
Molecular FormulaC8H4BrF4NO2
Molecular Weight302.02 g/mol
Exact Mass300.94
IUPAC Name5-bromo-2-fluoro-3-nitro-1-(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESO=[N+]([O-])C1=CC(Br)=CCC(C(F)(F)F)=C1F
InChIInChI=1S/C8H4BrF4NO2/c9-4-1-2-5(8(11,12)13)7(10)6(3-4)14(15)16/h1,3H,2H2
InChIKeyWAOHQSPUPVSMRM-UHFFFAOYSA-N
XLogP3.62
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.02
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-nitro-1-(trifluoromethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 5-bromo-2-fluoro-3-nitro-1-(trifluoromethyl)cyclohepta-1,3,5-triene (CID 177304541) is 5-bromo-2-fluoro-3-nitro-1-(trifluoromethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 5-bromo-2-fluoro-3-nitro-1-(trifluoromethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 5-bromo-2-fluoro-3-nitro-1-(trifluoromethyl)cyclohepta-1,3,5-triene is O=[N+]([O-])C1=CC(Br)=CCC(C(F)(F)F)=C1F.
What is the InChIKey of 5-bromo-2-fluoro-3-nitro-1-(trifluoromethyl)cyclohepta-1,3,5-triene?
The InChIKey is WAOHQSPUPVSMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF4NO2/c9-4-1-2-5(8(11,12)13)7(10)6(3-4)14(15)16/h1,3H,2H2.
What are the key properties of 5-bromo-2-fluoro-3-nitro-1-(trifluoromethyl)cyclohepta-1,3,5-triene?
5-bromo-2-fluoro-3-nitro-1-(trifluoromethyl)cyclohepta-1,3,5-triene has a molecular weight of 302.02 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-nitro-1-(trifluoromethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 177304541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).