1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(2-methylpropoxy)heptane

C11H9F15O — CID 19761922

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(2-methylpropoxy)heptane
SMILESCC(C)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F15O/c1-4(2)3-27-11(25,26)9(20,21)7(16,17)5(12,13)6(14,15)8(18,19)10(22,23)24/h4H,3H2,1-2H3
InChIKeyZXRCBFRCGWEOBQ-UHFFFAOYSA-N
MW442.16 g/mol
LogP5.99
Rot. Bonds8

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(2-methylpropoxy)heptane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(2-methylpropoxy)heptane (PubChem CID 19761922) has the molecular formula C11H9F15O and a molecular weight of 442.16 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(2-methylpropoxy)heptane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(2-methylpropoxy)heptane
PubChem CID19761922
Molecular FormulaC11H9F15O
Molecular Weight442.16 g/mol
Exact Mass442.04
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(2-methylpropoxy)heptane
SMILESCC(C)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F15O/c1-4(2)3-27-11(25,26)9(20,21)7(16,17)5(12,13)6(14,15)8(18,19)10(22,23)24/h4H,3H2,1-2H3
InChIKeyZXRCBFRCGWEOBQ-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.16
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(2-methylpropoxy)heptane with MolForge

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Related Compounds

Ethyl perfluorooctyl ether
CID 87277037
1,1,1,2,2,3,3,4,4-Nonafluoro-6-propoxyhexane
CID 44480565
1,1,1,2,2,3,3,4,4-Nonafluoro-6-(pentyloxy)hexane
CID 44480566
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-propoxyoctane
CID 44480567
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-(pentyloxy)octane
CID 44480568
Ether, octyl 1,1,2,2-tetrafluoroethyl
CID 35451
Ethyl perfluoroheptyl ether
CID 9909702
6-Ethoxy-1,1,1,2,2,3,3,4,4-nonafluorohexane
CID 54330931
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-7-methoxy-heptane
CID 21057573
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-7-propoxyheptane
CID 15006624
8-Ethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
CID 19598606
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-7-(1,1,2,3,3,3-hexafluoropropoxy)heptane
CID 23269218

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(2-methylpropoxy)heptane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(2-methylpropoxy)heptane (CID 19761922) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(2-methylpropoxy)heptane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(2-methylpropoxy)heptane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(2-methylpropoxy)heptane is CC(C)COC(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-pentadecafluoro-7-(2-methylpropoxy)heptane?
The InChIKey is ZXRCBFRCGWEOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F15O/c1-4(2)3-27-11(25,26)9(20,21)7(16,17)5(12,13)6(14,15)8(18,19)10(22,23)24/h4H,3H2,1-2H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(2-methylpropoxy)heptane?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(2-methylpropoxy)heptane has a molecular weight of 442.16 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(2-methylpropoxy)heptane is sourced from PubChem (CID 19761922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).