3-methyl-4-(trifluoromethoxy)cyclohexene

C8H11F3O — CID 152859644

IUPAC3-methyl-4-(trifluoromethoxy)cyclohexene
SMILESCC1C=CCCC1OC(F)(F)F
InChIInChI=1S/C8H11F3O/c1-6-4-2-3-5-7(6)12-8(9,10)11/h2,4,6-7H,3,5H2,1H3
InChIKeyTXGNRPWKNNAHIY-UHFFFAOYSA-N
MW180.17 g/mol
LogP2.88
Rot. Bonds1

About 3-methyl-4-(trifluoromethoxy)cyclohexene

3-methyl-4-(trifluoromethoxy)cyclohexene (PubChem CID 152859644) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is 3-methyl-4-(trifluoromethoxy)cyclohexene.

Molecular Properties

Compound Name3-methyl-4-(trifluoromethoxy)cyclohexene
PubChem CID152859644
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name3-methyl-4-(trifluoromethoxy)cyclohexene
SMILESCC1C=CCCC1OC(F)(F)F
InChIInChI=1S/C8H11F3O/c1-6-4-2-3-5-7(6)12-8(9,10)11/h2,4,6-7H,3,5H2,1H3
InChIKeyTXGNRPWKNNAHIY-UHFFFAOYSA-N
XLogP2.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.88
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-4-(trifluoromethoxy)cyclohexene?
The IUPAC name of 3-methyl-4-(trifluoromethoxy)cyclohexene (CID 152859644) is 3-methyl-4-(trifluoromethoxy)cyclohexene.
What is the SMILES notation for 3-methyl-4-(trifluoromethoxy)cyclohexene?
The canonical SMILES for 3-methyl-4-(trifluoromethoxy)cyclohexene is CC1C=CCCC1OC(F)(F)F.
What is the InChIKey of 3-methyl-4-(trifluoromethoxy)cyclohexene?
The InChIKey is TXGNRPWKNNAHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O/c1-6-4-2-3-5-7(6)12-8(9,10)11/h2,4,6-7H,3,5H2,1H3.
What are the key properties of 3-methyl-4-(trifluoromethoxy)cyclohexene?
3-methyl-4-(trifluoromethoxy)cyclohexene has a molecular weight of 180.17 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(trifluoromethoxy)cyclohexene is sourced from PubChem (CID 152859644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).