1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(trifluoromethoxy)heptane

C8F18O — CID 138395751

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(trifluoromethoxy)heptane
SMILESFC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F18O/c9-1(10,2(11,12)4(15,16)6(19,20)21)3(13,14)5(17,18)7(22,23)27-8(24,25)26
InChIKeyYNBWNZPDOMGTFG-UHFFFAOYSA-N
MW454.05 g/mol
LogP5.85
Rot. Bonds6

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(trifluoromethoxy)heptane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(trifluoromethoxy)heptane (PubChem CID 138395751) has the molecular formula C8F18O and a molecular weight of 454.05 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(trifluoromethoxy)heptane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(trifluoromethoxy)heptane
PubChem CID138395751
Molecular FormulaC8F18O
Molecular Weight454.05 g/mol
Exact Mass453.97
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(trifluoromethoxy)heptane
SMILESFC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F18O/c9-1(10,2(11,12)4(15,16)6(19,20)21)3(13,14)5(17,18)7(22,23)27-8(24,25)26
InChIKeyYNBWNZPDOMGTFG-UHFFFAOYSA-N
XLogP5.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.05
LogP ≤ 55.85
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 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(trifluoromethoxy)heptane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(trifluoromethoxy)heptane (CID 138395751) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(trifluoromethoxy)heptane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(trifluoromethoxy)heptane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(trifluoromethoxy)heptane is FC(F)(F)OC(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-pentadecafluoro-7-(trifluoromethoxy)heptane?
The InChIKey is YNBWNZPDOMGTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8F18O/c9-1(10,2(11,12)4(15,16)6(19,20)21)3(13,14)5(17,18)7(22,23)27-8(24,25)26.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(trifluoromethoxy)heptane?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(trifluoromethoxy)heptane has a molecular weight of 454.05 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(trifluoromethoxy)heptane is sourced from PubChem (CID 138395751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).