1-methoxy-1-(1,1,1-trifluoro-4-methylpentan-2-yl)oxycyclohexane

C13H23F3O2 — CID 58636263

IUPAC1-methoxy-1-(1,1,1-trifluoro-4-methylpentan-2-yl)oxycyclohexane
SMILESCOC1(OC(CC(C)C)C(F)(F)F)CCCCC1
InChIInChI=1S/C13H23F3O2/c1-10(2)9-11(13(14,15)16)18-12(17-3)7-5-4-6-8-12/h10-11H,4-9H2,1-3H3
InChIKeyWQZRFQGNVRZCKV-UHFFFAOYSA-N
MW268.32 g/mol
LogP4.29
Rot. Bonds5

About 1-methoxy-1-(1,1,1-trifluoro-4-methylpentan-2-yl)oxycyclohexane

1-methoxy-1-(1,1,1-trifluoro-4-methylpentan-2-yl)oxycyclohexane (PubChem CID 58636263) has the molecular formula C13H23F3O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-methoxy-1-(1,1,1-trifluoro-4-methylpentan-2-yl)oxycyclohexane.

Molecular Properties

Compound Name1-methoxy-1-(1,1,1-trifluoro-4-methylpentan-2-yl)oxycyclohexane
PubChem CID58636263
Molecular FormulaC13H23F3O2
Molecular Weight268.32 g/mol
Exact Mass268.17
IUPAC Name1-methoxy-1-(1,1,1-trifluoro-4-methylpentan-2-yl)oxycyclohexane
SMILESCOC1(OC(CC(C)C)C(F)(F)F)CCCCC1
InChIInChI=1S/C13H23F3O2/c1-10(2)9-11(13(14,15)16)18-12(17-3)7-5-4-6-8-12/h10-11H,4-9H2,1-3H3
InChIKeyWQZRFQGNVRZCKV-UHFFFAOYSA-N
XLogP4.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-methoxy-1-(1,1,1-trifluoro-4-methylpentan-2-yl)oxycyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-(1,1,1-trifluoro-4-methylpentan-2-yl)oxycyclohexane?
The IUPAC name of 1-methoxy-1-(1,1,1-trifluoro-4-methylpentan-2-yl)oxycyclohexane (CID 58636263) is 1-methoxy-1-(1,1,1-trifluoro-4-methylpentan-2-yl)oxycyclohexane.
What is the SMILES notation for 1-methoxy-1-(1,1,1-trifluoro-4-methylpentan-2-yl)oxycyclohexane?
The canonical SMILES for 1-methoxy-1-(1,1,1-trifluoro-4-methylpentan-2-yl)oxycyclohexane is COC1(OC(CC(C)C)C(F)(F)F)CCCCC1.
What is the InChIKey of 1-methoxy-1-(1,1,1-trifluoro-4-methylpentan-2-yl)oxycyclohexane?
The InChIKey is WQZRFQGNVRZCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2/c1-10(2)9-11(13(14,15)16)18-12(17-3)7-5-4-6-8-12/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-methoxy-1-(1,1,1-trifluoro-4-methylpentan-2-yl)oxycyclohexane?
1-methoxy-1-(1,1,1-trifluoro-4-methylpentan-2-yl)oxycyclohexane has a molecular weight of 268.32 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-(1,1,1-trifluoro-4-methylpentan-2-yl)oxycyclohexane is sourced from PubChem (CID 58636263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).