1-tert-butyl-4-fluoro-2,4-dimethylcyclohexene

C12H21F — CID 170179066

IUPAC1-tert-butyl-4-fluoro-2,4-dimethylcyclohexene
SMILESCC1=C(C(C)(C)C)CCC(C)(F)C1
InChIInChI=1S/C12H21F/c1-9-8-12(5,13)7-6-10(9)11(2,3)4/h6-8H2,1-5H3
InChIKeyLOSGUPXEALLTBX-UHFFFAOYSA-N
MW184.30 g/mol
LogP4.26
Rot. Bonds

About 1-tert-butyl-4-fluoro-2,4-dimethylcyclohexene

1-tert-butyl-4-fluoro-2,4-dimethylcyclohexene (PubChem CID 170179066) has the molecular formula C12H21F and a molecular weight of 184.30 g/mol. Its IUPAC name is 1-tert-butyl-4-fluoro-2,4-dimethylcyclohexene.

Molecular Properties

Compound Name1-tert-butyl-4-fluoro-2,4-dimethylcyclohexene
PubChem CID170179066
Molecular FormulaC12H21F
Molecular Weight184.30 g/mol
Exact Mass184.16
IUPAC Name1-tert-butyl-4-fluoro-2,4-dimethylcyclohexene
SMILESCC1=C(C(C)(C)C)CCC(C)(F)C1
InChIInChI=1S/C12H21F/c1-9-8-12(5,13)7-6-10(9)11(2,3)4/h6-8H2,1-5H3
InChIKeyLOSGUPXEALLTBX-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-fluoro-2,4-dimethylcyclohexene?
The IUPAC name of 1-tert-butyl-4-fluoro-2,4-dimethylcyclohexene (CID 170179066) is 1-tert-butyl-4-fluoro-2,4-dimethylcyclohexene.
What is the SMILES notation for 1-tert-butyl-4-fluoro-2,4-dimethylcyclohexene?
The canonical SMILES for 1-tert-butyl-4-fluoro-2,4-dimethylcyclohexene is CC1=C(C(C)(C)C)CCC(C)(F)C1.
What is the InChIKey of 1-tert-butyl-4-fluoro-2,4-dimethylcyclohexene?
The InChIKey is LOSGUPXEALLTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F/c1-9-8-12(5,13)7-6-10(9)11(2,3)4/h6-8H2,1-5H3.
What are the key properties of 1-tert-butyl-4-fluoro-2,4-dimethylcyclohexene?
1-tert-butyl-4-fluoro-2,4-dimethylcyclohexene has a molecular weight of 184.30 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-fluoro-2,4-dimethylcyclohexene is sourced from PubChem (CID 170179066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).