1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(4-methylpentan-2-yloxy)octane

C14H17F13O — CID 10874009

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(4-methylpentan-2-yloxy)octane
SMILESCC(C)CC(C)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H17F13O/c1-7(2)6-8(3)28-5-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7-8H,4-6H2,1-3H3
InChIKeyREMSMUILZZYKPD-UHFFFAOYSA-N
MW448.26 g/mol
LogP6.57
Rot. Bonds10

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(4-methylpentan-2-yloxy)octane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(4-methylpentan-2-yloxy)octane (PubChem CID 10874009) has the molecular formula C14H17F13O and a molecular weight of 448.26 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(4-methylpentan-2-yloxy)octane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(4-methylpentan-2-yloxy)octane
PubChem CID10874009
Molecular FormulaC14H17F13O
Molecular Weight448.26 g/mol
Exact Mass448.11
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(4-methylpentan-2-yloxy)octane
SMILESCC(C)CC(C)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H17F13O/c1-7(2)6-8(3)28-5-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7-8H,4-6H2,1-3H3
InChIKeyREMSMUILZZYKPD-UHFFFAOYSA-N
XLogP6.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.26
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(4-methylpentan-2-yloxy)octane with MolForge

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Related Compounds

(2R,6S)-4-fluoro-2,6-di(propan-2-yl)oxane
CID 14492060
1-(4-Methylpentan-2-yloxy)octane
CID 19370012
2-(2,2,2-Trifluoroethoxy)octane
CID 12643285
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-7-(2-methylpentan-2-yloxy)octane
CID 18377165
2-(2,2,3,3,4,4,5,6,6,6-Decafluoro-5-methylhexyl)oxirane
CID 18702670
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-Octadecafluoro-9-methyldecyl)oxirane
CID 18702684
2-(2,2,3,3,4,4,5,5,6,7,7,7-Dodecafluoro-6-methylheptyl)oxirane
CID 18702688
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-Hexadecafluoro-8-methylnonyl)oxirane
CID 18702694
2-(2,2,3,3,4,4,5,5,6,6,7,8,8,8-Tetradecafluoro-7-methyloctyl)oxirane
CID 18702705
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-Docosafluoro-11-methyldodecyl)oxirane
CID 18702710
(3-Ethoxy-1,1,2,2,3,3-hexafluoropropyl)cyclohexane
CID 18725571
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-(4-methylpentan-2-yloxy)decane
CID 18787828

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(4-methylpentan-2-yloxy)octane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(4-methylpentan-2-yloxy)octane (CID 10874009) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(4-methylpentan-2-yloxy)octane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(4-methylpentan-2-yloxy)octane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(4-methylpentan-2-yloxy)octane is CC(C)CC(C)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(4-methylpentan-2-yloxy)octane?
The InChIKey is REMSMUILZZYKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F13O/c1-7(2)6-8(3)28-5-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7-8H,4-6H2,1-3H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(4-methylpentan-2-yloxy)octane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(4-methylpentan-2-yloxy)octane has a molecular weight of 448.26 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(4-methylpentan-2-yloxy)octane is sourced from PubChem (CID 10874009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).