4-bromo-6-fluoro-1,5-dimethylcyclohepta-1,3-diene

C9H12BrF — CID 123868859

IUPAC4-bromo-6-fluoro-1,5-dimethylcyclohepta-1,3-diene
SMILESCC1=CC=C(Br)C(C)C(F)C1
InChIInChI=1S/C9H12BrF/c1-6-3-4-8(10)7(2)9(11)5-6/h3-4,7,9H,5H2,1-2H3
InChIKeyFAKJPOSFEYGHEE-UHFFFAOYSA-N
MW219.10 g/mol
LogP3.59
Rot. Bonds

About 4-bromo-6-fluoro-1,5-dimethylcyclohepta-1,3-diene

4-bromo-6-fluoro-1,5-dimethylcyclohepta-1,3-diene (PubChem CID 123868859) has the molecular formula C9H12BrF and a molecular weight of 219.10 g/mol. Its IUPAC name is 4-bromo-6-fluoro-1,5-dimethylcyclohepta-1,3-diene.

Molecular Properties

Compound Name4-bromo-6-fluoro-1,5-dimethylcyclohepta-1,3-diene
PubChem CID123868859
Molecular FormulaC9H12BrF
Molecular Weight219.10 g/mol
Exact Mass218.01
IUPAC Name4-bromo-6-fluoro-1,5-dimethylcyclohepta-1,3-diene
SMILESCC1=CC=C(Br)C(C)C(F)C1
InChIInChI=1S/C9H12BrF/c1-6-3-4-8(10)7(2)9(11)5-6/h3-4,7,9H,5H2,1-2H3
InChIKeyFAKJPOSFEYGHEE-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.10
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-fluoro-1,5-dimethylcyclohepta-1,3-diene?
The IUPAC name of 4-bromo-6-fluoro-1,5-dimethylcyclohepta-1,3-diene (CID 123868859) is 4-bromo-6-fluoro-1,5-dimethylcyclohepta-1,3-diene.
What is the SMILES notation for 4-bromo-6-fluoro-1,5-dimethylcyclohepta-1,3-diene?
The canonical SMILES for 4-bromo-6-fluoro-1,5-dimethylcyclohepta-1,3-diene is CC1=CC=C(Br)C(C)C(F)C1.
What is the InChIKey of 4-bromo-6-fluoro-1,5-dimethylcyclohepta-1,3-diene?
The InChIKey is FAKJPOSFEYGHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF/c1-6-3-4-8(10)7(2)9(11)5-6/h3-4,7,9H,5H2,1-2H3.
What are the key properties of 4-bromo-6-fluoro-1,5-dimethylcyclohepta-1,3-diene?
4-bromo-6-fluoro-1,5-dimethylcyclohepta-1,3-diene has a molecular weight of 219.10 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-fluoro-1,5-dimethylcyclohepta-1,3-diene is sourced from PubChem (CID 123868859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).