4,4,5,5-tetrafluoro-3,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,7-dimethyloxepane

C14H12F16O — CID 11156290

IUPAC4,4,5,5-tetrafluoro-3,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,7-dimethyloxepane
SMILESCC1OC(C)C(C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H12F16O/c1-3-5(7(11(19,20)21)12(22,23)24)9(15,16)10(17,18)6(4(2)31-3)8(13(25,26)27)14(28,29)30/h3-8H,1-2H3
InChIKeyMBTDBGSFYRJJQI-UHFFFAOYSA-N
MW500.22 g/mol
LogP6.78
Rot. Bonds2

About 4,4,5,5-tetrafluoro-3,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,7-dimethyloxepane

4,4,5,5-tetrafluoro-3,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,7-dimethyloxepane (PubChem CID 11156290) has the molecular formula C14H12F16O and a molecular weight of 500.22 g/mol. Its IUPAC name is 4,4,5,5-tetrafluoro-3,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,7-dimethyloxepane.

Molecular Properties

Compound Name4,4,5,5-tetrafluoro-3,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,7-dimethyloxepane
PubChem CID11156290
Molecular FormulaC14H12F16O
Molecular Weight500.22 g/mol
Exact Mass500.06
IUPAC Name4,4,5,5-tetrafluoro-3,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,7-dimethyloxepane
SMILESCC1OC(C)C(C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H12F16O/c1-3-5(7(11(19,20)21)12(22,23)24)9(15,16)10(17,18)6(4(2)31-3)8(13(25,26)27)14(28,29)30/h3-8H,1-2H3
InChIKeyMBTDBGSFYRJJQI-UHFFFAOYSA-N
XLogP6.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.22
LogP ≤ 56.78
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 4,4,5,5-tetrafluoro-3,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,7-dimethyloxepane?
The IUPAC name of 4,4,5,5-tetrafluoro-3,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,7-dimethyloxepane (CID 11156290) is 4,4,5,5-tetrafluoro-3,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,7-dimethyloxepane.
What is the SMILES notation for 4,4,5,5-tetrafluoro-3,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,7-dimethyloxepane?
The canonical SMILES for 4,4,5,5-tetrafluoro-3,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,7-dimethyloxepane is CC1OC(C)C(C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C1C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,5,5-tetrafluoro-3,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,7-dimethyloxepane?
The InChIKey is MBTDBGSFYRJJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F16O/c1-3-5(7(11(19,20)21)12(22,23)24)9(15,16)10(17,18)6(4(2)31-3)8(13(25,26)27)14(28,29)30/h3-8H,1-2H3.
What are the key properties of 4,4,5,5-tetrafluoro-3,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,7-dimethyloxepane?
4,4,5,5-tetrafluoro-3,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,7-dimethyloxepane has a molecular weight of 500.22 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetrafluoro-3,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,7-dimethyloxepane is sourced from PubChem (CID 11156290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).