3-[difluoro-[1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]methyl]-3-(trifluoromethoxy)pentane

C14H18F12O3 — CID 88873942

IUPAC3-[difluoro-[1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]methyl]-3-(trifluoromethoxy)pentane
SMILESCCC(C)(OC(F)(F)C(F)(F)OC(F)(F)C(CC)(CC)OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F12O3/c1-5-8(4,10(15,16)17)27-12(20,21)13(22,23)29-11(18,19)9(6-2,7-3)28-14(24,25)26/h5-7H2,1-4H3
InChIKeyPDSNSQMZCIKCSG-UHFFFAOYSA-N
MW462.27 g/mol
LogP6.62
Rot. Bonds10

About 3-[difluoro-[1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]methyl]-3-(trifluoromethoxy)pentane

3-[difluoro-[1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]methyl]-3-(trifluoromethoxy)pentane (PubChem CID 88873942) has the molecular formula C14H18F12O3 and a molecular weight of 462.27 g/mol. Its IUPAC name is 3-[difluoro-[1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]methyl]-3-(trifluoromethoxy)pentane.

Molecular Properties

Compound Name3-[difluoro-[1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]methyl]-3-(trifluoromethoxy)pentane
PubChem CID88873942
Molecular FormulaC14H18F12O3
Molecular Weight462.27 g/mol
Exact Mass462.11
IUPAC Name3-[difluoro-[1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]methyl]-3-(trifluoromethoxy)pentane
SMILESCCC(C)(OC(F)(F)C(F)(F)OC(F)(F)C(CC)(CC)OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F12O3/c1-5-8(4,10(15,16)17)27-12(20,21)13(22,23)29-11(18,19)9(6-2,7-3)28-14(24,25)26/h5-7H2,1-4H3
InChIKeyPDSNSQMZCIKCSG-UHFFFAOYSA-N
XLogP6.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.27
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]methyl]-3-(trifluoromethoxy)pentane?
The IUPAC name of 3-[difluoro-[1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]methyl]-3-(trifluoromethoxy)pentane (CID 88873942) is 3-[difluoro-[1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]methyl]-3-(trifluoromethoxy)pentane.
What is the SMILES notation for 3-[difluoro-[1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]methyl]-3-(trifluoromethoxy)pentane?
The canonical SMILES for 3-[difluoro-[1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]methyl]-3-(trifluoromethoxy)pentane is CCC(C)(OC(F)(F)C(F)(F)OC(F)(F)C(CC)(CC)OC(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[difluoro-[1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]methyl]-3-(trifluoromethoxy)pentane?
The InChIKey is PDSNSQMZCIKCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F12O3/c1-5-8(4,10(15,16)17)27-12(20,21)13(22,23)29-11(18,19)9(6-2,7-3)28-14(24,25)26/h5-7H2,1-4H3.
What are the key properties of 3-[difluoro-[1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]methyl]-3-(trifluoromethoxy)pentane?
3-[difluoro-[1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]methyl]-3-(trifluoromethoxy)pentane has a molecular weight of 462.27 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-[1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]methyl]-3-(trifluoromethoxy)pentane is sourced from PubChem (CID 88873942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).