1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane

C13H11F17 — CID 20576124

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane
SMILESCC(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F17/c1-5(2)3-4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h5H,3-4H2,1-2H3
InChIKeyNPYVBUFKGIKDBT-UHFFFAOYSA-N
MW490.20 g/mol
LogP7.43
Rot. Bonds9

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane (PubChem CID 20576124) has the molecular formula C13H11F17 and a molecular weight of 490.20 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane
PubChem CID20576124
Molecular FormulaC13H11F17
Molecular Weight490.20 g/mol
Exact Mass490.06
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane
SMILESCC(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F17/c1-5(2)3-4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h5H,3-4H2,1-2H3
InChIKeyNPYVBUFKGIKDBT-UHFFFAOYSA-N
XLogP7.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.20
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane with MolForge

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Related Compounds

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1,1,1,2,2,3,3,4,4-Nonafluoro-7-methyloctane
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1,1,1,2,2,3,3,4,4-Nonafluoro-6-methylheptane
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1,1,1,2-Tetrafluoro-4-iodo-2-(trifluoromethyl)octane
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1,1,1,2-Tetrafluoro-4-iodo-2-(trifluoromethyl)nonane
CID 53413232
1,1-Difluoro-2-hexylcyclopropane
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1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexylcycloheptane
CID 59248249
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylcyclohexane
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9-Ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane
CID 91148489
Bis(perfluorohexyl)butane
CID 129816628
(3R)-1,1-difluoro-2-pentyl-3-(trifluoromethyl)cyclopropane
CID 134854847

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane (CID 20576124) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane is CC(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane?
The InChIKey is NPYVBUFKGIKDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F17/c1-5(2)3-4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h5H,3-4H2,1-2H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane has a molecular weight of 490.20 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane is sourced from PubChem (CID 20576124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).