3-[difluoro(2-methylbutan-2-yloxy)methyl]-3-methyl-4-(1,1,2,2-tetrafluoro-3,3-dimethylpentoxy)hexane

C20H36F6O2 — CID 118569851

IUPAC3-[difluoro(2-methylbutan-2-yloxy)methyl]-3-methyl-4-(1,1,2,2-tetrafluoro-3,3-dimethylpentoxy)hexane
SMILESCCC(OC(F)(F)C(F)(F)C(C)(C)CC)C(C)(CC)C(F)(F)OC(C)(C)CC
InChIInChI=1S/C20H36F6O2/c1-10-14(27-20(25,26)18(21,22)15(5,6)11-2)17(9,13-4)19(23,24)28-16(7,8)12-3/h14H,10-13H2,1-9H3
InChIKeyZNEQEORBDZPXAJ-UHFFFAOYSA-N
MW422.49 g/mol
LogP7.66
Rot. Bonds12

About 3-[difluoro(2-methylbutan-2-yloxy)methyl]-3-methyl-4-(1,1,2,2-tetrafluoro-3,3-dimethylpentoxy)hexane

3-[difluoro(2-methylbutan-2-yloxy)methyl]-3-methyl-4-(1,1,2,2-tetrafluoro-3,3-dimethylpentoxy)hexane (PubChem CID 118569851) has the molecular formula C20H36F6O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[difluoro(2-methylbutan-2-yloxy)methyl]-3-methyl-4-(1,1,2,2-tetrafluoro-3,3-dimethylpentoxy)hexane.

Molecular Properties

Compound Name3-[difluoro(2-methylbutan-2-yloxy)methyl]-3-methyl-4-(1,1,2,2-tetrafluoro-3,3-dimethylpentoxy)hexane
PubChem CID118569851
Molecular FormulaC20H36F6O2
Molecular Weight422.49 g/mol
Exact Mass422.26
IUPAC Name3-[difluoro(2-methylbutan-2-yloxy)methyl]-3-methyl-4-(1,1,2,2-tetrafluoro-3,3-dimethylpentoxy)hexane
SMILESCCC(OC(F)(F)C(F)(F)C(C)(C)CC)C(C)(CC)C(F)(F)OC(C)(C)CC
InChIInChI=1S/C20H36F6O2/c1-10-14(27-20(25,26)18(21,22)15(5,6)11-2)17(9,13-4)19(23,24)28-16(7,8)12-3/h14H,10-13H2,1-9H3
InChIKeyZNEQEORBDZPXAJ-UHFFFAOYSA-N
XLogP7.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(2-methylbutan-2-yloxy)methyl]-3-methyl-4-(1,1,2,2-tetrafluoro-3,3-dimethylpentoxy)hexane?
The IUPAC name of 3-[difluoro(2-methylbutan-2-yloxy)methyl]-3-methyl-4-(1,1,2,2-tetrafluoro-3,3-dimethylpentoxy)hexane (CID 118569851) is 3-[difluoro(2-methylbutan-2-yloxy)methyl]-3-methyl-4-(1,1,2,2-tetrafluoro-3,3-dimethylpentoxy)hexane.
What is the SMILES notation for 3-[difluoro(2-methylbutan-2-yloxy)methyl]-3-methyl-4-(1,1,2,2-tetrafluoro-3,3-dimethylpentoxy)hexane?
The canonical SMILES for 3-[difluoro(2-methylbutan-2-yloxy)methyl]-3-methyl-4-(1,1,2,2-tetrafluoro-3,3-dimethylpentoxy)hexane is CCC(OC(F)(F)C(F)(F)C(C)(C)CC)C(C)(CC)C(F)(F)OC(C)(C)CC.
What is the InChIKey of 3-[difluoro(2-methylbutan-2-yloxy)methyl]-3-methyl-4-(1,1,2,2-tetrafluoro-3,3-dimethylpentoxy)hexane?
The InChIKey is ZNEQEORBDZPXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F6O2/c1-10-14(27-20(25,26)18(21,22)15(5,6)11-2)17(9,13-4)19(23,24)28-16(7,8)12-3/h14H,10-13H2,1-9H3.
What are the key properties of 3-[difluoro(2-methylbutan-2-yloxy)methyl]-3-methyl-4-(1,1,2,2-tetrafluoro-3,3-dimethylpentoxy)hexane?
3-[difluoro(2-methylbutan-2-yloxy)methyl]-3-methyl-4-(1,1,2,2-tetrafluoro-3,3-dimethylpentoxy)hexane has a molecular weight of 422.49 g/mol, XLogP of 7.66, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(2-methylbutan-2-yloxy)methyl]-3-methyl-4-(1,1,2,2-tetrafluoro-3,3-dimethylpentoxy)hexane is sourced from PubChem (CID 118569851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).