1-methylidene-3-(trifluoromethoxy)cyclohexane

C8H11F3O — CID 90701572

IUPAC1-methylidene-3-(trifluoromethoxy)cyclohexane
SMILESC=C1CCCC(OC(F)(F)F)C1
InChIInChI=1S/C8H11F3O/c1-6-3-2-4-7(5-6)12-8(9,10)11/h7H,1-5H2
InChIKeyWFOBPGWIJPRFCS-UHFFFAOYSA-N
MW180.17 g/mol
LogP3.02
Rot. Bonds1

About 1-methylidene-3-(trifluoromethoxy)cyclohexane

1-methylidene-3-(trifluoromethoxy)cyclohexane (PubChem CID 90701572) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is 1-methylidene-3-(trifluoromethoxy)cyclohexane.

Molecular Properties

Compound Name1-methylidene-3-(trifluoromethoxy)cyclohexane
PubChem CID90701572
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name1-methylidene-3-(trifluoromethoxy)cyclohexane
SMILESC=C1CCCC(OC(F)(F)F)C1
InChIInChI=1S/C8H11F3O/c1-6-3-2-4-7(5-6)12-8(9,10)11/h7H,1-5H2
InChIKeyWFOBPGWIJPRFCS-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
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 1-methylidene-3-(trifluoromethoxy)cyclohexane?
The IUPAC name of 1-methylidene-3-(trifluoromethoxy)cyclohexane (CID 90701572) is 1-methylidene-3-(trifluoromethoxy)cyclohexane.
What is the SMILES notation for 1-methylidene-3-(trifluoromethoxy)cyclohexane?
The canonical SMILES for 1-methylidene-3-(trifluoromethoxy)cyclohexane is C=C1CCCC(OC(F)(F)F)C1.
What is the InChIKey of 1-methylidene-3-(trifluoromethoxy)cyclohexane?
The InChIKey is WFOBPGWIJPRFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O/c1-6-3-2-4-7(5-6)12-8(9,10)11/h7H,1-5H2.
What are the key properties of 1-methylidene-3-(trifluoromethoxy)cyclohexane?
1-methylidene-3-(trifluoromethoxy)cyclohexane has a molecular weight of 180.17 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-3-(trifluoromethoxy)cyclohexane is sourced from PubChem (CID 90701572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).