5-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene

C8H8BrF3 — CID 66770018

IUPAC5-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1(CBr)C=CC=CC1
InChIInChI=1S/C8H8BrF3/c9-6-7(8(10,11)12)4-2-1-3-5-7/h1-4H,5-6H2
InChIKeyNRJTZSFCSAFRMY-UHFFFAOYSA-N
MW241.05 g/mol
LogP3.45
Rot. Bonds1

About 5-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene

5-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 66770018) has the molecular formula C8H8BrF3 and a molecular weight of 241.05 g/mol. Its IUPAC name is 5-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID66770018
Molecular FormulaC8H8BrF3
Molecular Weight241.05 g/mol
Exact Mass239.98
IUPAC Name5-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1(CBr)C=CC=CC1
InChIInChI=1S/C8H8BrF3/c9-6-7(8(10,11)12)4-2-1-3-5-7/h1-4H,5-6H2
InChIKeyNRJTZSFCSAFRMY-UHFFFAOYSA-N
XLogP3.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.05
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(Bromomethyl)-5,5-difluorocyclohexa-1,3-diene
CID 18699038
6-(2-Bromoethyl)-1,6-difluorocyclohexa-1,4-diene
CID 18767237
1-(Bromomethyl)-2-(trifluoromethyl)benzyl bromide
CID 66772165
5-(Bromomethyl)-1,5-difluorocyclohexa-1,3-diene
CID 68796564
6-(Bromomethyl)-5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 68825425
5-(Bromomethyl)-5,6-difluorocyclohexa-1,3-diene
CID 69178686
5-(Bromomethyl)-2,5-difluorocyclohexa-1,3-diene
CID 69713147
3-(2-Bromoethyl)-1,3-difluorocyclohexa-1,4-diene
CID 69908318
5-(2-Bromoethyl)-1,5-difluorocyclohexa-1,3-diene
CID 69908320
5-(2-Bromoethyl)-5,6-difluorocyclohexa-1,3-diene
CID 70008445
5-(Bromomethyl)-1,5,6-trifluorocyclohexa-1,3-diene
CID 87687797
1-Bromo-2-fluoro-6,6-dimethylcyclohexa-1,3-diene
CID 132196983

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 66770018) is 5-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1(CBr)C=CC=CC1.
What is the InChIKey of 5-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is NRJTZSFCSAFRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3/c9-6-7(8(10,11)12)4-2-1-3-5-7/h1-4H,5-6H2.
What are the key properties of 5-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
5-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 241.05 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 66770018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).