1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctoxy)octane

C16H6F28O — CID 87455269

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctoxy)octane
SMILESFC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H6F28O/c17-3(1-5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)15(39,40)41)45-4(18)2-6(21,22)8(25,26)10(29,30)12(33,34)14(37,38)16(42,43)44/h3-4H,1-2H2
InChIKeyMSWSSVPFBDUYBT-UHFFFAOYSA-N
MW746.17 g/mol
LogP9.85
Rot. Bonds14

About 1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctoxy)octane

1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctoxy)octane (PubChem CID 87455269) has the molecular formula C16H6F28O and a molecular weight of 746.17 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctoxy)octane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctoxy)octane
PubChem CID87455269
Molecular FormulaC16H6F28O
Molecular Weight746.17 g/mol
Exact Mass746.00
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctoxy)octane
SMILESFC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H6F28O/c17-3(1-5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)15(39,40)41)45-4(18)2-6(21,22)8(25,26)10(29,30)12(33,34)14(37,38)16(42,43)44/h3-4H,1-2H2
InChIKeyMSWSSVPFBDUYBT-UHFFFAOYSA-N
XLogP9.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.17
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctoxy)octane 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 1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctoxy)octane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctoxy)octane (CID 87455269) is 1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctoxy)octane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctoxy)octane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctoxy)octane is FC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctoxy)octane?
The InChIKey is MSWSSVPFBDUYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F28O/c17-3(1-5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)15(39,40)41)45-4(18)2-6(21,22)8(25,26)10(29,30)12(33,34)14(37,38)16(42,43)44/h3-4H,1-2H2.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctoxy)octane?
1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctoxy)octane has a molecular weight of 746.17 g/mol, XLogP of 9.85, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctoxy)octane is sourced from PubChem (CID 87455269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).