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

C8H8BrF3 — CID 162577277

IUPAC2-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1C=CC(CBr)=CC1
InChIInChI=1S/C8H8BrF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-3,7H,4-5H2
InChIKeyCXMSZMFFRWTNSQ-UHFFFAOYSA-N
MW241.05 g/mol
LogP3.45
Rot. Bonds1

About 2-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene

2-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 162577277) has the molecular formula C8H8BrF3 and a molecular weight of 241.05 g/mol. Its IUPAC name is 2-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID162577277
Molecular FormulaC8H8BrF3
Molecular Weight241.05 g/mol
Exact Mass239.98
IUPAC Name2-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1C=CC(CBr)=CC1
InChIInChI=1S/C8H8BrF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-3,7H,4-5H2
InChIKeyCXMSZMFFRWTNSQ-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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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 162577277) is 2-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1C=CC(CBr)=CC1.
What is the InChIKey of 2-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is CXMSZMFFRWTNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-3,7H,4-5H2.
What are the key properties of 2-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
2-(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 2-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 162577277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).