4-bromo-5-fluoro-1-methylcyclohexa-1,3-diene

C7H8BrF — CID 123296158

IUPAC4-bromo-5-fluoro-1-methylcyclohexa-1,3-diene
SMILESCC1=CC=C(Br)C(F)C1
InChIInChI=1S/C7H8BrF/c1-5-2-3-6(8)7(9)4-5/h2-3,7H,4H2,1H3
InChIKeyURYWWFJAMSKZNO-UHFFFAOYSA-N
MW191.04 g/mol
LogP2.95
Rot. Bonds

About 4-bromo-5-fluoro-1-methylcyclohexa-1,3-diene

4-bromo-5-fluoro-1-methylcyclohexa-1,3-diene (PubChem CID 123296158) has the molecular formula C7H8BrF and a molecular weight of 191.04 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-methylcyclohexa-1,3-diene
PubChem CID123296158
Molecular FormulaC7H8BrF
Molecular Weight191.04 g/mol
Exact Mass189.98
IUPAC Name4-bromo-5-fluoro-1-methylcyclohexa-1,3-diene
SMILESCC1=CC=C(Br)C(F)C1
InChIInChI=1S/C7H8BrF/c1-5-2-3-6(8)7(9)4-5/h2-3,7H,4H2,1H3
InChIKeyURYWWFJAMSKZNO-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-methylcyclohexa-1,3-diene?
The IUPAC name of 4-bromo-5-fluoro-1-methylcyclohexa-1,3-diene (CID 123296158) is 4-bromo-5-fluoro-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 4-bromo-5-fluoro-1-methylcyclohexa-1,3-diene?
The canonical SMILES for 4-bromo-5-fluoro-1-methylcyclohexa-1,3-diene is CC1=CC=C(Br)C(F)C1.
What is the InChIKey of 4-bromo-5-fluoro-1-methylcyclohexa-1,3-diene?
The InChIKey is URYWWFJAMSKZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF/c1-5-2-3-6(8)7(9)4-5/h2-3,7H,4H2,1H3.
What are the key properties of 4-bromo-5-fluoro-1-methylcyclohexa-1,3-diene?
4-bromo-5-fluoro-1-methylcyclohexa-1,3-diene has a molecular weight of 191.04 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 123296158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).