2-bromo-1-fluoro-3-methylcyclohexa-1,3-diene

C7H8BrF — CID 23139023

IUPAC2-bromo-1-fluoro-3-methylcyclohexa-1,3-diene
SMILESCC1=CCCC(F)=C1Br
InChIInChI=1S/C7H8BrF/c1-5-3-2-4-6(9)7(5)8/h3H,2,4H2,1H3
InChIKeyFCARJQKVZNJKGK-UHFFFAOYSA-N
MW191.04 g/mol
LogP3.30
Rot. Bonds

About 2-bromo-1-fluoro-3-methylcyclohexa-1,3-diene

2-bromo-1-fluoro-3-methylcyclohexa-1,3-diene (PubChem CID 23139023) has the molecular formula C7H8BrF and a molecular weight of 191.04 g/mol. Its IUPAC name is 2-bromo-1-fluoro-3-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-1-fluoro-3-methylcyclohexa-1,3-diene
PubChem CID23139023
Molecular FormulaC7H8BrF
Molecular Weight191.04 g/mol
Exact Mass189.98
IUPAC Name2-bromo-1-fluoro-3-methylcyclohexa-1,3-diene
SMILESCC1=CCCC(F)=C1Br
InChIInChI=1S/C7H8BrF/c1-5-3-2-4-6(9)7(5)8/h3H,2,4H2,1H3
InChIKeyFCARJQKVZNJKGK-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.04
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-3-methylcyclohexa-1,3-diene?
The IUPAC name of 2-bromo-1-fluoro-3-methylcyclohexa-1,3-diene (CID 23139023) is 2-bromo-1-fluoro-3-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-1-fluoro-3-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-1-fluoro-3-methylcyclohexa-1,3-diene is CC1=CCCC(F)=C1Br.
What is the InChIKey of 2-bromo-1-fluoro-3-methylcyclohexa-1,3-diene?
The InChIKey is FCARJQKVZNJKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF/c1-5-3-2-4-6(9)7(5)8/h3H,2,4H2,1H3.
What are the key properties of 2-bromo-1-fluoro-3-methylcyclohexa-1,3-diene?
2-bromo-1-fluoro-3-methylcyclohexa-1,3-diene has a molecular weight of 191.04 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-fluoro-3-methylcyclohexa-1,3-diene is sourced from PubChem (CID 23139023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).