1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane

C12H9F17 — CID 22002837

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane
SMILESCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F17/c1-2-3-4-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2-4H2,1H3
InChIKeyQMHWVMOTZAJPCO-UHFFFAOYSA-N
MW476.17 g/mol
LogP7.19
Rot. Bonds9

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane (PubChem CID 22002837) has the molecular formula C12H9F17 and a molecular weight of 476.17 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane
PubChem CID22002837
Molecular FormulaC12H9F17
Molecular Weight476.17 g/mol
Exact Mass476.04
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane
SMILESCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F17/c1-2-3-4-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2-4H2,1H3
InChIKeyQMHWVMOTZAJPCO-UHFFFAOYSA-N
XLogP7.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.17
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane 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 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane (CID 22002837) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane is CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane?
The InChIKey is QMHWVMOTZAJPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F17/c1-2-3-4-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2-4H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane has a molecular weight of 476.17 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorododecane is sourced from PubChem (CID 22002837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).