1,1,1,2,2,3,3-heptafluoro-4-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)-4-methylpentane

C10H9F13O — CID 126624614

IUPAC1,1,1,2,2,3,3-heptafluoro-4-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)-4-methylpentane
SMILESCC(F)(F)C(F)(OC(C)(C)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F13O/c1-4(2,6(13,14)7(15,16)9(18,19)20)24-8(17,5(3,11)12)10(21,22)23/h1-3H3
InChIKeyFVTDMPLIWQSUSR-UHFFFAOYSA-N
MW392.16 g/mol
LogP5.50
Rot. Bonds5

About 1,1,1,2,2,3,3-heptafluoro-4-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)-4-methylpentane

1,1,1,2,2,3,3-heptafluoro-4-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)-4-methylpentane (PubChem CID 126624614) has the molecular formula C10H9F13O and a molecular weight of 392.16 g/mol. Its IUPAC name is 1,1,1,2,2,3,3-heptafluoro-4-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)-4-methylpentane.

Molecular Properties

Compound Name1,1,1,2,2,3,3-heptafluoro-4-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)-4-methylpentane
PubChem CID126624614
Molecular FormulaC10H9F13O
Molecular Weight392.16 g/mol
Exact Mass392.04
IUPAC Name1,1,1,2,2,3,3-heptafluoro-4-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)-4-methylpentane
SMILESCC(F)(F)C(F)(OC(C)(C)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F13O/c1-4(2,6(13,14)7(15,16)9(18,19)20)24-8(17,5(3,11)12)10(21,22)23/h1-3H3
InChIKeyFVTDMPLIWQSUSR-UHFFFAOYSA-N
XLogP5.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.16
LogP ≤ 55.50
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-heptafluoro-4-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)-4-methylpentane?
The IUPAC name of 1,1,1,2,2,3,3-heptafluoro-4-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)-4-methylpentane (CID 126624614) is 1,1,1,2,2,3,3-heptafluoro-4-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)-4-methylpentane.
What is the SMILES notation for 1,1,1,2,2,3,3-heptafluoro-4-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)-4-methylpentane?
The canonical SMILES for 1,1,1,2,2,3,3-heptafluoro-4-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)-4-methylpentane is CC(F)(F)C(F)(OC(C)(C)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3-heptafluoro-4-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)-4-methylpentane?
The InChIKey is FVTDMPLIWQSUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F13O/c1-4(2,6(13,14)7(15,16)9(18,19)20)24-8(17,5(3,11)12)10(21,22)23/h1-3H3.
What are the key properties of 1,1,1,2,2,3,3-heptafluoro-4-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)-4-methylpentane?
1,1,1,2,2,3,3-heptafluoro-4-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)-4-methylpentane has a molecular weight of 392.16 g/mol, XLogP of 5.50, 5 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-heptafluoro-4-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)-4-methylpentane is sourced from PubChem (CID 126624614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).