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

C11H12F12O — CID 19761917

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-(2-methylpropoxy)heptane
SMILESCC(C)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C11H12F12O/c1-5(2)3-24-4-7(14,15)9(18,19)11(22,23)10(20,21)8(16,17)6(12)13/h5-6H,3-4H2,1-2H3
InChIKeyITOWPGCYIKCDEH-UHFFFAOYSA-N
MW388.19 g/mol
LogP5.10
Rot. Bonds9

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

1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-(2-methylpropoxy)heptane (PubChem CID 19761917) has the molecular formula C11H12F12O and a molecular weight of 388.19 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-(2-methylpropoxy)heptane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-(2-methylpropoxy)heptane
PubChem CID19761917
Molecular FormulaC11H12F12O
Molecular Weight388.19 g/mol
Exact Mass388.07
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-(2-methylpropoxy)heptane
SMILESCC(C)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C11H12F12O/c1-5(2)3-24-4-7(14,15)9(18,19)11(22,23)10(20,21)8(16,17)6(12)13/h5-6H,3-4H2,1-2H3
InChIKeyITOWPGCYIKCDEH-UHFFFAOYSA-N
XLogP5.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.19
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-(2-methylpropoxy)heptane?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-(2-methylpropoxy)heptane (CID 19761917) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-(2-methylpropoxy)heptane.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-(2-methylpropoxy)heptane?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-(2-methylpropoxy)heptane is CC(C)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-(2-methylpropoxy)heptane?
The InChIKey is ITOWPGCYIKCDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F12O/c1-5(2)3-24-4-7(14,15)9(18,19)11(22,23)10(20,21)8(16,17)6(12)13/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-(2-methylpropoxy)heptane?
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-(2-methylpropoxy)heptane has a molecular weight of 388.19 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-(2-methylpropoxy)heptane is sourced from PubChem (CID 19761917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).