4-methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane

C16H26F6O2 — CID 58761463

About 4-methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane

4-methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane (PubChem CID 58761463) has the molecular formula C16H26F6O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is 4-methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane.

Molecular Properties

• Compound Name: 4-methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane
• PubChem CID: 58761463
• Molecular Formula: C16H26F6O2
• Molecular Weight: 364.37 g/mol
• Exact Mass: 364.18
• IUPAC Name: 4-methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane
• SMILES: CCC(OCOC1CC(C)CCC1C(C)C)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H26F6O2/c1-5-14(15(17,18)19,16(20,21)22)24-9-23-13-8-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3
• InChIKey: ZNDGCTHVNHOYEZ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.37
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane?

The IUPAC name of 4-methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane (CID 58761463) is 4-methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane.

What is the SMILES notation for 4-methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane?

The canonical SMILES for 4-methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane is CCC(OCOC1CC(C)CCC1C(C)C)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 4-methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane?

The InChIKey is ZNDGCTHVNHOYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F6O2/c1-5-14(15(17,18)19,16(20,21)22)24-9-23-13-8-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3.

What are the key properties of 4-methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane?

4-methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane has a molecular weight of 364.37 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane is sourced from PubChem (CID 58761463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).