3-bromo-5-fluoro-1-methylcycloocta-1,3,5-triene

C9H10BrF — CID 123537251

IUPAC3-bromo-5-fluoro-1-methylcycloocta-1,3,5-triene
SMILESCC1=CC(Br)=CC(F)=CCC1
InChIInChI=1S/C9H10BrF/c1-7-3-2-4-9(11)6-8(10)5-7/h4-6H,2-3H2,1H3
InChIKeyBZJHTUZRBHTYIY-UHFFFAOYSA-N
MW217.08 g/mol
LogP3.86
Rot. Bonds

About 3-bromo-5-fluoro-1-methylcycloocta-1,3,5-triene

3-bromo-5-fluoro-1-methylcycloocta-1,3,5-triene (PubChem CID 123537251) has the molecular formula C9H10BrF and a molecular weight of 217.08 g/mol. Its IUPAC name is 3-bromo-5-fluoro-1-methylcycloocta-1,3,5-triene.

Molecular Properties

Compound Name3-bromo-5-fluoro-1-methylcycloocta-1,3,5-triene
PubChem CID123537251
Molecular FormulaC9H10BrF
Molecular Weight217.08 g/mol
Exact Mass215.99
IUPAC Name3-bromo-5-fluoro-1-methylcycloocta-1,3,5-triene
SMILESCC1=CC(Br)=CC(F)=CCC1
InChIInChI=1S/C9H10BrF/c1-7-3-2-4-9(11)6-8(10)5-7/h4-6H,2-3H2,1H3
InChIKeyBZJHTUZRBHTYIY-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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Related Compounds

2-Bromo-1-fluoro-3-methylcyclohexa-1,3-diene
CID 23139023
(3E,5E)-5-bromo-3-(difluoromethyl)-2-methylhepta-1,3,5-triene
CID 88570737
(3E,5E)-5-bromo-4-fluoro-2-methylhepta-1,3,5-triene
CID 88853657
(3E,5E)-3-bromo-4-ethyl-5-fluorohepta-1,3,5-triene
CID 89970315
3-Bromo-6,6-difluoro-5-methylhepta-2,4-diene
CID 90836442
3-Bromo-1-fluoro-2,5-dimethylcyclohepta-1,3,5-triene
CID 91330332
5-Fluoro-3,7-dimethyl-4-prop-1-en-2-ylcycloocta-1,2,4,6-tetraene
CID 91339159
(1E,3E,5E)-3-bromo-5-fluoro-1-methylcycloocta-1,3,5-triene
CID 117957261
3-Bromo-7-fluoro-5-methylhepta-1,3,5-triene
CID 123150055
5-Bromo-3-(difluoromethyl)-2-methylhepta-1,3,5-triene
CID 123291649
4-Bromo-5-fluoro-1-methylcyclohexa-1,3-diene
CID 123296158
2-Bromo-5-methylidene-4-(trifluoromethyl)hepta-1,3-diene
CID 123754054

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-1-methylcycloocta-1,3,5-triene?
The IUPAC name of 3-bromo-5-fluoro-1-methylcycloocta-1,3,5-triene (CID 123537251) is 3-bromo-5-fluoro-1-methylcycloocta-1,3,5-triene.
What is the SMILES notation for 3-bromo-5-fluoro-1-methylcycloocta-1,3,5-triene?
The canonical SMILES for 3-bromo-5-fluoro-1-methylcycloocta-1,3,5-triene is CC1=CC(Br)=CC(F)=CCC1.
What is the InChIKey of 3-bromo-5-fluoro-1-methylcycloocta-1,3,5-triene?
The InChIKey is BZJHTUZRBHTYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF/c1-7-3-2-4-9(11)6-8(10)5-7/h4-6H,2-3H2,1H3.
What are the key properties of 3-bromo-5-fluoro-1-methylcycloocta-1,3,5-triene?
3-bromo-5-fluoro-1-methylcycloocta-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-5-fluoro-1-methylcycloocta-1,3,5-triene is sourced from PubChem (CID 123537251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).