1,1-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3-(trifluoromethyl)hexane

C11H10F14O — CID 58918823

IUPAC1,1-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3-(trifluoromethyl)hexane
SMILESCCCC(CC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F14O/c1-2-3-5(7(14,15)16)4-6(12,13)26-11(24,25)9(19,20)8(17,18)10(21,22)23/h5H,2-4H2,1H3
InChIKeyRSQQUIXDCIXDQR-UHFFFAOYSA-N
MW424.17 g/mol
LogP6.39
Rot. Bonds8

About 1,1-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3-(trifluoromethyl)hexane

1,1-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3-(trifluoromethyl)hexane (PubChem CID 58918823) has the molecular formula C11H10F14O and a molecular weight of 424.17 g/mol. Its IUPAC name is 1,1-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3-(trifluoromethyl)hexane.

Molecular Properties

Compound Name1,1-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3-(trifluoromethyl)hexane
PubChem CID58918823
Molecular FormulaC11H10F14O
Molecular Weight424.17 g/mol
Exact Mass424.05
IUPAC Name1,1-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3-(trifluoromethyl)hexane
SMILESCCCC(CC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F14O/c1-2-3-5(7(14,15)16)4-6(12,13)26-11(24,25)9(19,20)8(17,18)10(21,22)23/h5H,2-4H2,1H3
InChIKeyRSQQUIXDCIXDQR-UHFFFAOYSA-N
XLogP6.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.17
LogP ≤ 56.39
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-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3-(trifluoromethyl)hexane?
The IUPAC name of 1,1-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3-(trifluoromethyl)hexane (CID 58918823) is 1,1-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3-(trifluoromethyl)hexane.
What is the SMILES notation for 1,1-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3-(trifluoromethyl)hexane?
The canonical SMILES for 1,1-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3-(trifluoromethyl)hexane is CCCC(CC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3-(trifluoromethyl)hexane?
The InChIKey is RSQQUIXDCIXDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F14O/c1-2-3-5(7(14,15)16)4-6(12,13)26-11(24,25)9(19,20)8(17,18)10(21,22)23/h5H,2-4H2,1H3.
What are the key properties of 1,1-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3-(trifluoromethyl)hexane?
1,1-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3-(trifluoromethyl)hexane has a molecular weight of 424.17 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3-(trifluoromethyl)hexane is sourced from PubChem (CID 58918823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).