1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-propan-2-yloxyhexane

C9H7F13O — CID 3015907

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-propan-2-yloxyhexane
SMILESCC(C)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13O/c1-3(2)23-9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h3H,1-2H3
InChIKeyINBRDFNDLUBSKE-UHFFFAOYSA-N
MW378.13 g/mol
LogP5.11
Rot. Bonds6

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-propan-2-yloxyhexane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-propan-2-yloxyhexane (PubChem CID 3015907) has the molecular formula C9H7F13O and a molecular weight of 378.13 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-propan-2-yloxyhexane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-propan-2-yloxyhexane
PubChem CID3015907
Molecular FormulaC9H7F13O
Molecular Weight378.13 g/mol
Exact Mass378.03
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-propan-2-yloxyhexane
SMILESCC(C)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13O/c1-3(2)23-9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h3H,1-2H3
InChIKeyINBRDFNDLUBSKE-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.13
LogP ≤ 55.11
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-tridecafluoro-6-propan-2-yloxyhexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-propan-2-yloxyhexane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-propan-2-yloxyhexane (CID 3015907) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-propan-2-yloxyhexane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-propan-2-yloxyhexane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-propan-2-yloxyhexane is CC(C)OC(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-tridecafluoro-6-propan-2-yloxyhexane?
The InChIKey is INBRDFNDLUBSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F13O/c1-3(2)23-9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h3H,1-2H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-propan-2-yloxyhexane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-propan-2-yloxyhexane has a molecular weight of 378.13 g/mol, XLogP of 5.11, 6 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-tridecafluoro-6-propan-2-yloxyhexane is sourced from PubChem (CID 3015907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).