3,7-dimethyl-1,1-bis(2,2,2-trifluoroethoxy)octane

C14H24F6O2 — CID 90238904

IUPAC3,7-dimethyl-1,1-bis(2,2,2-trifluoroethoxy)octane
SMILESCC(C)CCCC(C)CC(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C14H24F6O2/c1-10(2)5-4-6-11(3)7-12(21-8-13(15,16)17)22-9-14(18,19)20/h10-12H,4-9H2,1-3H3
InChIKeyAQKFNLJFOLOJJM-UHFFFAOYSA-N
MW338.33 g/mol
LogP5.32
Rot. Bonds10

About 3,7-dimethyl-1,1-bis(2,2,2-trifluoroethoxy)octane

3,7-dimethyl-1,1-bis(2,2,2-trifluoroethoxy)octane (PubChem CID 90238904) has the molecular formula C14H24F6O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 3,7-dimethyl-1,1-bis(2,2,2-trifluoroethoxy)octane.

Molecular Properties

Compound Name3,7-dimethyl-1,1-bis(2,2,2-trifluoroethoxy)octane
PubChem CID90238904
Molecular FormulaC14H24F6O2
Molecular Weight338.33 g/mol
Exact Mass338.17
IUPAC Name3,7-dimethyl-1,1-bis(2,2,2-trifluoroethoxy)octane
SMILESCC(C)CCCC(C)CC(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C14H24F6O2/c1-10(2)5-4-6-11(3)7-12(21-8-13(15,16)17)22-9-14(18,19)20/h10-12H,4-9H2,1-3H3
InChIKeyAQKFNLJFOLOJJM-UHFFFAOYSA-N
XLogP5.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.33
LogP ≤ 55.32
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 3,7-dimethyl-1,1-bis(2,2,2-trifluoroethoxy)octane?
The IUPAC name of 3,7-dimethyl-1,1-bis(2,2,2-trifluoroethoxy)octane (CID 90238904) is 3,7-dimethyl-1,1-bis(2,2,2-trifluoroethoxy)octane.
What is the SMILES notation for 3,7-dimethyl-1,1-bis(2,2,2-trifluoroethoxy)octane?
The canonical SMILES for 3,7-dimethyl-1,1-bis(2,2,2-trifluoroethoxy)octane is CC(C)CCCC(C)CC(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 3,7-dimethyl-1,1-bis(2,2,2-trifluoroethoxy)octane?
The InChIKey is AQKFNLJFOLOJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F6O2/c1-10(2)5-4-6-11(3)7-12(21-8-13(15,16)17)22-9-14(18,19)20/h10-12H,4-9H2,1-3H3.
What are the key properties of 3,7-dimethyl-1,1-bis(2,2,2-trifluoroethoxy)octane?
3,7-dimethyl-1,1-bis(2,2,2-trifluoroethoxy)octane has a molecular weight of 338.33 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1,1-bis(2,2,2-trifluoroethoxy)octane is sourced from PubChem (CID 90238904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).