3-methyl-6-(2,2,2-trifluoroethoxy)cyclohexene

C9H13F3O — CID 162576956

IUPAC3-methyl-6-(2,2,2-trifluoroethoxy)cyclohexene
SMILESCC1C=CC(OCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O/c1-7-2-4-8(5-3-7)13-6-9(10,11)12/h2,4,7-8H,3,5-6H2,1H3
InChIKeyALFDNXVZKOMRRS-UHFFFAOYSA-N
MW194.20 g/mol
LogP2.92
Rot. Bonds2

About 3-methyl-6-(2,2,2-trifluoroethoxy)cyclohexene

3-methyl-6-(2,2,2-trifluoroethoxy)cyclohexene (PubChem CID 162576956) has the molecular formula C9H13F3O and a molecular weight of 194.20 g/mol. Its IUPAC name is 3-methyl-6-(2,2,2-trifluoroethoxy)cyclohexene.

Molecular Properties

Compound Name3-methyl-6-(2,2,2-trifluoroethoxy)cyclohexene
PubChem CID162576956
Molecular FormulaC9H13F3O
Molecular Weight194.20 g/mol
Exact Mass194.09
IUPAC Name3-methyl-6-(2,2,2-trifluoroethoxy)cyclohexene
SMILESCC1C=CC(OCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O/c1-7-2-4-8(5-3-7)13-6-9(10,11)12/h2,4,7-8H,3,5-6H2,1H3
InChIKeyALFDNXVZKOMRRS-UHFFFAOYSA-N
XLogP2.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-methyl-6-(2,2,2-trifluoroethoxy)cyclohexene?
The IUPAC name of 3-methyl-6-(2,2,2-trifluoroethoxy)cyclohexene (CID 162576956) is 3-methyl-6-(2,2,2-trifluoroethoxy)cyclohexene.
What is the SMILES notation for 3-methyl-6-(2,2,2-trifluoroethoxy)cyclohexene?
The canonical SMILES for 3-methyl-6-(2,2,2-trifluoroethoxy)cyclohexene is CC1C=CC(OCC(F)(F)F)CC1.
What is the InChIKey of 3-methyl-6-(2,2,2-trifluoroethoxy)cyclohexene?
The InChIKey is ALFDNXVZKOMRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O/c1-7-2-4-8(5-3-7)13-6-9(10,11)12/h2,4,7-8H,3,5-6H2,1H3.
What are the key properties of 3-methyl-6-(2,2,2-trifluoroethoxy)cyclohexene?
3-methyl-6-(2,2,2-trifluoroethoxy)cyclohexene has a molecular weight of 194.20 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(2,2,2-trifluoroethoxy)cyclohexene is sourced from PubChem (CID 162576956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).