5,5-bis(bromomethyl)-6-(trifluoromethyl)cyclohexa-1,3-diene

C9H9Br2F3 — CID 66772165

IUPAC5,5-bis(bromomethyl)-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1C=CC=CC1(CBr)CBr
InChIInChI=1S/C9H9Br2F3/c10-5-8(6-11)4-2-1-3-7(8)9(12,13)14/h1-4,7H,5-6H2
InChIKeyGMYIDRDHDONCMG-UHFFFAOYSA-N
MW333.97 g/mol
LogP4.07
Rot. Bonds2

About 5,5-bis(bromomethyl)-6-(trifluoromethyl)cyclohexa-1,3-diene

5,5-bis(bromomethyl)-6-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 66772165) has the molecular formula C9H9Br2F3 and a molecular weight of 333.97 g/mol. Its IUPAC name is 5,5-bis(bromomethyl)-6-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5,5-bis(bromomethyl)-6-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID66772165
Molecular FormulaC9H9Br2F3
Molecular Weight333.97 g/mol
Exact Mass331.90
IUPAC Name5,5-bis(bromomethyl)-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1C=CC=CC1(CBr)CBr
InChIInChI=1S/C9H9Br2F3/c10-5-8(6-11)4-2-1-3-7(8)9(12,13)14/h1-4,7H,5-6H2
InChIKeyGMYIDRDHDONCMG-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.97
LogP ≤ 54.07
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-(Bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene
CID 53429880
5-(Bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 66770018
2-Bromo-5-(bromomethyl)-6,6-difluorocyclohexa-1,3-diene
CID 67426993
6-(Bromomethyl)-5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 68825425
6-(2-Bromoethyl)-5-(bromomethyl)-1,2-difluorocyclohexa-1,3-diene
CID 91487238
5,6-Bis(bromomethyl)-5-fluorocyclohexa-1,3-diene
CID 141207065
5-(Bromomethyl)-5-fluoro-6-methylcyclohexa-1,3-diene
CID 141600788
Methylidene-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-lambda3-bromane
CID 143692258
6-(Bromomethyl)-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 144114379
5-Bromo-6-ethenyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 151583898
2-(Bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 162577277

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(bromomethyl)-6-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5,5-bis(bromomethyl)-6-(trifluoromethyl)cyclohexa-1,3-diene (CID 66772165) is 5,5-bis(bromomethyl)-6-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5,5-bis(bromomethyl)-6-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5,5-bis(bromomethyl)-6-(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1C=CC=CC1(CBr)CBr.
What is the InChIKey of 5,5-bis(bromomethyl)-6-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is GMYIDRDHDONCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2F3/c10-5-8(6-11)4-2-1-3-7(8)9(12,13)14/h1-4,7H,5-6H2.
What are the key properties of 5,5-bis(bromomethyl)-6-(trifluoromethyl)cyclohexa-1,3-diene?
5,5-bis(bromomethyl)-6-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 333.97 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(bromomethyl)-6-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 66772165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).