1,1,1,2,4,5,5,5-octafluoro-3-methyl-2-(4,4,4-trifluorobutoxy)-4-(trifluoromethyl)pentane

C11H10F14O — CID 90243368

IUPAC1,1,1,2,4,5,5,5-octafluoro-3-methyl-2-(4,4,4-trifluorobutoxy)-4-(trifluoromethyl)pentane
SMILESCC(C(F)(OCCCC(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F14O/c1-5(7(15,9(17,18)19)10(20,21)22)8(16,11(23,24)25)26-4-2-3-6(12,13)14/h5H,2-4H2,1H3
InChIKeyUSXCCTZGQDQEJR-UHFFFAOYSA-N
MW424.17 g/mol
LogP6.04
Rot. Bonds6

About 1,1,1,2,4,5,5,5-octafluoro-3-methyl-2-(4,4,4-trifluorobutoxy)-4-(trifluoromethyl)pentane

1,1,1,2,4,5,5,5-octafluoro-3-methyl-2-(4,4,4-trifluorobutoxy)-4-(trifluoromethyl)pentane (PubChem CID 90243368) has the molecular formula C11H10F14O and a molecular weight of 424.17 g/mol. Its IUPAC name is 1,1,1,2,4,5,5,5-octafluoro-3-methyl-2-(4,4,4-trifluorobutoxy)-4-(trifluoromethyl)pentane.

Molecular Properties

Compound Name1,1,1,2,4,5,5,5-octafluoro-3-methyl-2-(4,4,4-trifluorobutoxy)-4-(trifluoromethyl)pentane
PubChem CID90243368
Molecular FormulaC11H10F14O
Molecular Weight424.17 g/mol
Exact Mass424.05
IUPAC Name1,1,1,2,4,5,5,5-octafluoro-3-methyl-2-(4,4,4-trifluorobutoxy)-4-(trifluoromethyl)pentane
SMILESCC(C(F)(OCCCC(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F14O/c1-5(7(15,9(17,18)19)10(20,21)22)8(16,11(23,24)25)26-4-2-3-6(12,13)14/h5H,2-4H2,1H3
InChIKeyUSXCCTZGQDQEJR-UHFFFAOYSA-N
XLogP6.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.17
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,4,5,5,5-octafluoro-3-methyl-2-(4,4,4-trifluorobutoxy)-4-(trifluoromethyl)pentane?
The IUPAC name of 1,1,1,2,4,5,5,5-octafluoro-3-methyl-2-(4,4,4-trifluorobutoxy)-4-(trifluoromethyl)pentane (CID 90243368) is 1,1,1,2,4,5,5,5-octafluoro-3-methyl-2-(4,4,4-trifluorobutoxy)-4-(trifluoromethyl)pentane.
What is the SMILES notation for 1,1,1,2,4,5,5,5-octafluoro-3-methyl-2-(4,4,4-trifluorobutoxy)-4-(trifluoromethyl)pentane?
The canonical SMILES for 1,1,1,2,4,5,5,5-octafluoro-3-methyl-2-(4,4,4-trifluorobutoxy)-4-(trifluoromethyl)pentane is CC(C(F)(OCCCC(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,4,5,5,5-octafluoro-3-methyl-2-(4,4,4-trifluorobutoxy)-4-(trifluoromethyl)pentane?
The InChIKey is USXCCTZGQDQEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F14O/c1-5(7(15,9(17,18)19)10(20,21)22)8(16,11(23,24)25)26-4-2-3-6(12,13)14/h5H,2-4H2,1H3.
What are the key properties of 1,1,1,2,4,5,5,5-octafluoro-3-methyl-2-(4,4,4-trifluorobutoxy)-4-(trifluoromethyl)pentane?
1,1,1,2,4,5,5,5-octafluoro-3-methyl-2-(4,4,4-trifluorobutoxy)-4-(trifluoromethyl)pentane has a molecular weight of 424.17 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,4,5,5,5-octafluoro-3-methyl-2-(4,4,4-trifluorobutoxy)-4-(trifluoromethyl)pentane is sourced from PubChem (CID 90243368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).