5-bromo-4,5-dimethyl-3-(trifluoromethyl)cyclohexene

C9H12BrF3 — CID 163928409

IUPAC5-bromo-4,5-dimethyl-3-(trifluoromethyl)cyclohexene
SMILESCC1C(C(F)(F)F)C=CCC1(C)Br
InChIInChI=1S/C9H12BrF3/c1-6-7(9(11,12)13)4-3-5-8(6,2)10/h3-4,6-7H,5H2,1-2H3
InChIKeyRGMYKNUNQWXXQQ-UHFFFAOYSA-N
MW257.09 g/mol
LogP3.91
Rot. Bonds

About 5-bromo-4,5-dimethyl-3-(trifluoromethyl)cyclohexene

5-bromo-4,5-dimethyl-3-(trifluoromethyl)cyclohexene (PubChem CID 163928409) has the molecular formula C9H12BrF3 and a molecular weight of 257.09 g/mol. Its IUPAC name is 5-bromo-4,5-dimethyl-3-(trifluoromethyl)cyclohexene.

Molecular Properties

Compound Name5-bromo-4,5-dimethyl-3-(trifluoromethyl)cyclohexene
PubChem CID163928409
Molecular FormulaC9H12BrF3
Molecular Weight257.09 g/mol
Exact Mass256.01
IUPAC Name5-bromo-4,5-dimethyl-3-(trifluoromethyl)cyclohexene
SMILESCC1C(C(F)(F)F)C=CCC1(C)Br
InChIInChI=1S/C9H12BrF3/c1-6-7(9(11,12)13)4-3-5-8(6,2)10/h3-4,6-7H,5H2,1-2H3
InChIKeyRGMYKNUNQWXXQQ-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,5-dimethyl-3-(trifluoromethyl)cyclohexene?
The IUPAC name of 5-bromo-4,5-dimethyl-3-(trifluoromethyl)cyclohexene (CID 163928409) is 5-bromo-4,5-dimethyl-3-(trifluoromethyl)cyclohexene.
What is the SMILES notation for 5-bromo-4,5-dimethyl-3-(trifluoromethyl)cyclohexene?
The canonical SMILES for 5-bromo-4,5-dimethyl-3-(trifluoromethyl)cyclohexene is CC1C(C(F)(F)F)C=CCC1(C)Br.
What is the InChIKey of 5-bromo-4,5-dimethyl-3-(trifluoromethyl)cyclohexene?
The InChIKey is RGMYKNUNQWXXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF3/c1-6-7(9(11,12)13)4-3-5-8(6,2)10/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 5-bromo-4,5-dimethyl-3-(trifluoromethyl)cyclohexene?
5-bromo-4,5-dimethyl-3-(trifluoromethyl)cyclohexene has a molecular weight of 257.09 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,5-dimethyl-3-(trifluoromethyl)cyclohexene is sourced from PubChem (CID 163928409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).