1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene

C7H6BrF3 — CID 22041247

IUPAC1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=C(Br)CCC=C1
InChIInChI=1S/C7H6BrF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1,3H,2,4H2
InChIKeyHBEMUMQWWVLEEM-UHFFFAOYSA-N
MW227.02 g/mol
LogP3.55
Rot. Bonds

About 1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene

1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 22041247) has the molecular formula C7H6BrF3 and a molecular weight of 227.02 g/mol. Its IUPAC name is 1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID22041247
Molecular FormulaC7H6BrF3
Molecular Weight227.02 g/mol
Exact Mass225.96
IUPAC Name1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=C(Br)CCC=C1
InChIInChI=1S/C7H6BrF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1,3H,2,4H2
InChIKeyHBEMUMQWWVLEEM-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.02
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-Bromo-3-(trifluoromethyl)phenyllithium
CID 129860366
Lithium 1-bromo-3-(trifluoromethyl)benzene-2-ide
CID 134969810
Lithium 1-bromo-3-(trifluoromethyl)benzene-6-ide
CID 146165786
5-Bromo-2,6-difluorocyclohexa-1,3-diene
CID 17859847
5-Bromo-2,6,6-trifluorocyclohexa-1,3-diene
CID 18429011
5-Bromo-1-fluorocyclohexa-1,3-diene
CID 18696359
6-(Bromomethyl)-5,5-difluorocyclohexa-1,3-diene
CID 18699038
1-Bromo-2-fluorocyclohexa-1,3-diene
CID 19428237
1-Bromo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 23123823
2-Bromo-1-fluoro-3-methylcyclohexa-1,3-diene
CID 23139023
1-Bromo-2,4-difluorotoluene
CID 66969920
2-Bromo-5-(bromomethyl)-6,6-difluorocyclohexa-1,3-diene
CID 67426993

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 22041247) is 1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1=C(Br)CCC=C1.
What is the InChIKey of 1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is HBEMUMQWWVLEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1,3H,2,4H2.
What are the key properties of 1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene?
1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 227.02 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 22041247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).