2,3-diethyl-1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane

C24H34F12O2 — CID 21063609

IUPAC2,3-diethyl-1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCCCOC(CC1CC2CC1(C(OCCC)(C(F)(F)F)C(F)(F)F)C(CC)C2CC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H34F12O2/c1-5-9-37-19(21(25,26)27,22(28,29)30)13-15-11-14-12-18(15,17(8-4)16(14)7-3)20(23(31,32)33,24(34,35)36)38-10-6-2/h14-17H,5-13H2,1-4H3
InChIKeyYWPJVOWASWDZGI-UHFFFAOYSA-N
MW582.51 g/mol
LogP9.04
Rot. Bonds11

About 2,3-diethyl-1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane

2,3-diethyl-1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (PubChem CID 21063609) has the molecular formula C24H34F12O2 and a molecular weight of 582.51 g/mol. Its IUPAC name is 2,3-diethyl-1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,3-diethyl-1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
PubChem CID21063609
Molecular FormulaC24H34F12O2
Molecular Weight582.51 g/mol
Exact Mass582.24
IUPAC Name2,3-diethyl-1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCCCOC(CC1CC2CC1(C(OCCC)(C(F)(F)F)C(F)(F)F)C(CC)C2CC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H34F12O2/c1-5-9-37-19(21(25,26)27,22(28,29)30)13-15-11-14-12-18(15,17(8-4)16(14)7-3)20(23(31,32)33,24(34,35)36)38-10-6-2/h14-17H,5-13H2,1-4H3
InChIKeyYWPJVOWASWDZGI-UHFFFAOYSA-N
XLogP9.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.51
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,3-diethyl-1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2,3-diethyl-1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (CID 21063609) is 2,3-diethyl-1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2,3-diethyl-1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2,3-diethyl-1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is CCCOC(CC1CC2CC1(C(OCCC)(C(F)(F)F)C(F)(F)F)C(CC)C2CC)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,3-diethyl-1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The InChIKey is YWPJVOWASWDZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F12O2/c1-5-9-37-19(21(25,26)27,22(28,29)30)13-15-11-14-12-18(15,17(8-4)16(14)7-3)20(23(31,32)33,24(34,35)36)38-10-6-2/h14-17H,5-13H2,1-4H3.
What are the key properties of 2,3-diethyl-1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
2,3-diethyl-1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane has a molecular weight of 582.51 g/mol, XLogP of 9.04, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 21063609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).