1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-(2-methylpentan-2-yloxy)octane

C14H17F13O — CID 18377165

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-(2-methylpentan-2-yloxy)octane
SMILESCCCC(C)(C)OC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H17F13O/c1-5-6-8(3,4)28-7(2)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7H,5-6H2,1-4H3
InChIKeyQVEOLLGATJHVHB-UHFFFAOYSA-N
MW448.26 g/mol
LogP6.71
Rot. Bonds9

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-(2-methylpentan-2-yloxy)octane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-(2-methylpentan-2-yloxy)octane (PubChem CID 18377165) 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-7-(2-methylpentan-2-yloxy)octane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-(2-methylpentan-2-yloxy)octane
PubChem CID18377165
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-7-(2-methylpentan-2-yloxy)octane
SMILESCCCC(C)(C)OC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H17F13O/c1-5-6-8(3,4)28-7(2)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7H,5-6H2,1-4H3
InChIKeyQVEOLLGATJHVHB-UHFFFAOYSA-N
XLogP6.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.26
LogP ≤ 56.71
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-7-(2-methylpentan-2-yloxy)octane with MolForge

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Related Compounds

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CID 10874009
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CID 12643285
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
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
2-[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-Hexadecafluoro-7-(trifluoromethyl)octyl]-3-methyloxirane
CID 18935091
1-(3,3,4,4,4-Pentafluorobutan-2-yloxy)decane
CID 19782012

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-(2-methylpentan-2-yloxy)octane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-(2-methylpentan-2-yloxy)octane (CID 18377165) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-(2-methylpentan-2-yloxy)octane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-(2-methylpentan-2-yloxy)octane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-(2-methylpentan-2-yloxy)octane is CCCC(C)(C)OC(C)C(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-7-(2-methylpentan-2-yloxy)octane?
The InChIKey is QVEOLLGATJHVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F13O/c1-5-6-8(3,4)28-7(2)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7H,5-6H2,1-4H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-(2-methylpentan-2-yloxy)octane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-(2-methylpentan-2-yloxy)octane has a molecular weight of 448.26 g/mol, XLogP of 6.71, 9 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-7-(2-methylpentan-2-yloxy)octane is sourced from PubChem (CID 18377165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).