1,1,1,2,2,3,3,4-octafluoro-4-(3,4,4,5,5,6,6,6-octafluorohexan-3-yloxy)hexane

C12H10F16O — CID 18934302

IUPAC1,1,1,2,2,3,3,4-octafluoro-4-(3,4,4,5,5,6,6,6-octafluorohexan-3-yloxy)hexane
SMILESCCC(F)(OC(F)(CC)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F16O/c1-3-5(13,7(15,16)9(19,20)11(23,24)25)29-6(14,4-2)8(17,18)10(21,22)12(26,27)28/h3-4H2,1-2H3
InChIKeyFZNIJWWLRSQKHL-UHFFFAOYSA-N
MW474.18 g/mol
LogP6.82
Rot. Bonds8

About 1,1,1,2,2,3,3,4-octafluoro-4-(3,4,4,5,5,6,6,6-octafluorohexan-3-yloxy)hexane

1,1,1,2,2,3,3,4-octafluoro-4-(3,4,4,5,5,6,6,6-octafluorohexan-3-yloxy)hexane (PubChem CID 18934302) has the molecular formula C12H10F16O and a molecular weight of 474.18 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4-octafluoro-4-(3,4,4,5,5,6,6,6-octafluorohexan-3-yloxy)hexane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4-octafluoro-4-(3,4,4,5,5,6,6,6-octafluorohexan-3-yloxy)hexane
PubChem CID18934302
Molecular FormulaC12H10F16O
Molecular Weight474.18 g/mol
Exact Mass474.05
IUPAC Name1,1,1,2,2,3,3,4-octafluoro-4-(3,4,4,5,5,6,6,6-octafluorohexan-3-yloxy)hexane
SMILESCCC(F)(OC(F)(CC)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F16O/c1-3-5(13,7(15,16)9(19,20)11(23,24)25)29-6(14,4-2)8(17,18)10(21,22)12(26,27)28/h3-4H2,1-2H3
InChIKeyFZNIJWWLRSQKHL-UHFFFAOYSA-N
XLogP6.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.18
LogP ≤ 56.82
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 1,1,1,2,2,3,3,4-octafluoro-4-(3,4,4,5,5,6,6,6-octafluorohexan-3-yloxy)hexane?
The IUPAC name of 1,1,1,2,2,3,3,4-octafluoro-4-(3,4,4,5,5,6,6,6-octafluorohexan-3-yloxy)hexane (CID 18934302) is 1,1,1,2,2,3,3,4-octafluoro-4-(3,4,4,5,5,6,6,6-octafluorohexan-3-yloxy)hexane.
What is the SMILES notation for 1,1,1,2,2,3,3,4-octafluoro-4-(3,4,4,5,5,6,6,6-octafluorohexan-3-yloxy)hexane?
The canonical SMILES for 1,1,1,2,2,3,3,4-octafluoro-4-(3,4,4,5,5,6,6,6-octafluorohexan-3-yloxy)hexane is CCC(F)(OC(F)(CC)C(F)(F)C(F)(F)C(F)(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-octafluoro-4-(3,4,4,5,5,6,6,6-octafluorohexan-3-yloxy)hexane?
The InChIKey is FZNIJWWLRSQKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F16O/c1-3-5(13,7(15,16)9(19,20)11(23,24)25)29-6(14,4-2)8(17,18)10(21,22)12(26,27)28/h3-4H2,1-2H3.
What are the key properties of 1,1,1,2,2,3,3,4-octafluoro-4-(3,4,4,5,5,6,6,6-octafluorohexan-3-yloxy)hexane?
1,1,1,2,2,3,3,4-octafluoro-4-(3,4,4,5,5,6,6,6-octafluorohexan-3-yloxy)hexane has a molecular weight of 474.18 g/mol, XLogP of 6.82, 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-octafluoro-4-(3,4,4,5,5,6,6,6-octafluorohexan-3-yloxy)hexane is sourced from PubChem (CID 18934302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).