5-bromo-1-fluorocyclohepta-1,3,5-triene

C7H6BrF — CID 70302484

IUPAC5-bromo-1-fluorocyclohepta-1,3,5-triene
SMILESFC1=CC=CC(Br)=CC1
InChIInChI=1S/C7H6BrF/c8-6-2-1-3-7(9)5-4-6/h1-4H,5H2
InChIKeySXGKPZUSUYBETC-UHFFFAOYSA-N
MW189.03 g/mol
LogP3.08
Rot. Bonds

About 5-bromo-1-fluorocyclohepta-1,3,5-triene

5-bromo-1-fluorocyclohepta-1,3,5-triene (PubChem CID 70302484) has the molecular formula C7H6BrF and a molecular weight of 189.03 g/mol. Its IUPAC name is 5-bromo-1-fluorocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name5-bromo-1-fluorocyclohepta-1,3,5-triene
PubChem CID70302484
Molecular FormulaC7H6BrF
Molecular Weight189.03 g/mol
Exact Mass187.96
IUPAC Name5-bromo-1-fluorocyclohepta-1,3,5-triene
SMILESFC1=CC=CC(Br)=CC1
InChIInChI=1S/C7H6BrF/c8-6-2-1-3-7(9)5-4-6/h1-4H,5H2
InChIKeySXGKPZUSUYBETC-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.03
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Fluorcycloheptatrien
CID 123570484
3-Fluorocyclohepta-1,3,5-triene
CID 71407610
2-Fluorocyclohepta-1,3,5-triene
CID 91153884
2-Bromocyclopenta-1,3-diene
CID 12133792
7-Bromocyclohepta-1,3,5-triene
CID 12647108
1-Bromocyclohepta-1,3,5-triene
CID 13040209
3-Bromocycloheptatriene
CID 14897397
Bromotropylium bromide
CID 91404962
7-Fluorocyclohepta-1,3,5-triene
CID 14741207
1-Bromo-2-fluorocyclohexa-1,3-diene
CID 19428237
2-Bromo-5-fluorocyclohexa-1,3-diene
CID 68383850
1-Bromo-6-fluorocyclohexa-1,3-diene
CID 89109579

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-fluorocyclohepta-1,3,5-triene?
The IUPAC name of 5-bromo-1-fluorocyclohepta-1,3,5-triene (CID 70302484) is 5-bromo-1-fluorocyclohepta-1,3,5-triene.
What is the SMILES notation for 5-bromo-1-fluorocyclohepta-1,3,5-triene?
The canonical SMILES for 5-bromo-1-fluorocyclohepta-1,3,5-triene is FC1=CC=CC(Br)=CC1.
What is the InChIKey of 5-bromo-1-fluorocyclohepta-1,3,5-triene?
The InChIKey is SXGKPZUSUYBETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF/c8-6-2-1-3-7(9)5-4-6/h1-4H,5H2.
What are the key properties of 5-bromo-1-fluorocyclohepta-1,3,5-triene?
5-bromo-1-fluorocyclohepta-1,3,5-triene has a molecular weight of 189.03 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-fluorocyclohepta-1,3,5-triene is sourced from PubChem (CID 70302484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).