3-bromo-1-fluoro-2,5-dimethylcyclohepta-1,3,5-triene

C9H10BrF — CID 91330332

IUPAC3-bromo-1-fluoro-2,5-dimethylcyclohepta-1,3,5-triene
SMILESCC1=CCC(F)=C(C)C(Br)=C1
InChIInChI=1S/C9H10BrF/c1-6-3-4-9(11)7(2)8(10)5-6/h3,5H,4H2,1-2H3
InChIKeySGGRRECUASITJP-UHFFFAOYSA-N
MW217.08 g/mol
LogP3.86
Rot. Bonds

About 3-bromo-1-fluoro-2,5-dimethylcyclohepta-1,3,5-triene

3-bromo-1-fluoro-2,5-dimethylcyclohepta-1,3,5-triene (PubChem CID 91330332) has the molecular formula C9H10BrF and a molecular weight of 217.08 g/mol. Its IUPAC name is 3-bromo-1-fluoro-2,5-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-bromo-1-fluoro-2,5-dimethylcyclohepta-1,3,5-triene
PubChem CID91330332
Molecular FormulaC9H10BrF
Molecular Weight217.08 g/mol
Exact Mass215.99
IUPAC Name3-bromo-1-fluoro-2,5-dimethylcyclohepta-1,3,5-triene
SMILESCC1=CCC(F)=C(C)C(Br)=C1
InChIInChI=1S/C9H10BrF/c1-6-3-4-9(11)7(2)8(10)5-6/h3,5H,4H2,1-2H3
InChIKeySGGRRECUASITJP-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.08
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-fluoro-2,5-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 3-bromo-1-fluoro-2,5-dimethylcyclohepta-1,3,5-triene (CID 91330332) is 3-bromo-1-fluoro-2,5-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 3-bromo-1-fluoro-2,5-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 3-bromo-1-fluoro-2,5-dimethylcyclohepta-1,3,5-triene is CC1=CCC(F)=C(C)C(Br)=C1.
What is the InChIKey of 3-bromo-1-fluoro-2,5-dimethylcyclohepta-1,3,5-triene?
The InChIKey is SGGRRECUASITJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF/c1-6-3-4-9(11)7(2)8(10)5-6/h3,5H,4H2,1-2H3.
What are the key properties of 3-bromo-1-fluoro-2,5-dimethylcyclohepta-1,3,5-triene?
3-bromo-1-fluoro-2,5-dimethylcyclohepta-1,3,5-triene has a molecular weight of 217.08 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-fluoro-2,5-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 91330332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).