1-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]adamantane

C21H32F6O2 — CID 58761446

IUPAC1-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]adamantane
SMILESCCCC(F)(F)C(CC(F)CC)(OCOC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C21H32F6O2/c1-3-5-20(23,24)19(21(25,26)27,12-17(22)4-2)29-13-28-18-9-14-6-15(10-18)8-16(7-14)11-18/h14-17H,3-13H2,1-2H3
InChIKeyOKWNUVMPPNULDI-UHFFFAOYSA-N
MW430.47 g/mol
LogP6.82
Rot. Bonds10

About 1-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]adamantane

1-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]adamantane (PubChem CID 58761446) has the molecular formula C21H32F6O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]adamantane.

Molecular Properties

Compound Name1-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]adamantane
PubChem CID58761446
Molecular FormulaC21H32F6O2
Molecular Weight430.47 g/mol
Exact Mass430.23
IUPAC Name1-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]adamantane
SMILESCCCC(F)(F)C(CC(F)CC)(OCOC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C21H32F6O2/c1-3-5-20(23,24)19(21(25,26)27,12-17(22)4-2)29-13-28-18-9-14-6-15(10-18)8-16(7-14)11-18/h14-17H,3-13H2,1-2H3
InChIKeyOKWNUVMPPNULDI-UHFFFAOYSA-N
XLogP6.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]adamantane?
The IUPAC name of 1-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]adamantane (CID 58761446) is 1-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]adamantane.
What is the SMILES notation for 1-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]adamantane?
The canonical SMILES for 1-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]adamantane is CCCC(F)(F)C(CC(F)CC)(OCOC12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 1-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]adamantane?
The InChIKey is OKWNUVMPPNULDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F6O2/c1-3-5-20(23,24)19(21(25,26)27,12-17(22)4-2)29-13-28-18-9-14-6-15(10-18)8-16(7-14)11-18/h14-17H,3-13H2,1-2H3.
What are the key properties of 1-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]adamantane?
1-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]adamantane has a molecular weight of 430.47 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]adamantane is sourced from PubChem (CID 58761446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).