2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane

C23H33F9O2 — CID 20743924

IUPAC2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
SMILESCC1CCC(C(C)C)C(OCOC(C(F)(F)F)(C(F)(F)F)C2(F)C3CC(C(C)C3C)C2(F)F)C1
InChIInChI=1S/C23H33F9O2/c1-11(2)15-7-6-12(3)8-18(15)33-10-34-21(22(27,28)29,23(30,31)32)19(24)16-9-17(20(19,25)26)14(5)13(16)4/h11-18H,6-10H2,1-5H3
InChIKeyVGMDUSAGALXHAO-UHFFFAOYSA-N
MW512.50 g/mol
LogP7.57
Rot. Bonds6

About 2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane

2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane (PubChem CID 20743924) has the molecular formula C23H33F9O2 and a molecular weight of 512.50 g/mol. Its IUPAC name is 2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
PubChem CID20743924
Molecular FormulaC23H33F9O2
Molecular Weight512.50 g/mol
Exact Mass512.23
IUPAC Name2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
SMILESCC1CCC(C(C)C)C(OCOC(C(F)(F)F)(C(F)(F)F)C2(F)C3CC(C(C)C3C)C2(F)F)C1
InChIInChI=1S/C23H33F9O2/c1-11(2)15-7-6-12(3)8-18(15)33-10-34-21(22(27,28)29,23(30,31)32)19(24)16-9-17(20(19,25)26)14(5)13(16)4/h11-18H,6-10H2,1-5H3
InChIKeyVGMDUSAGALXHAO-UHFFFAOYSA-N
XLogP7.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.50
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of 2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane (CID 20743924) is 2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane is CC1CCC(C(C)C)C(OCOC(C(F)(F)F)(C(F)(F)F)C2(F)C3CC(C(C)C3C)C2(F)F)C1.
What is the InChIKey of 2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane?
The InChIKey is VGMDUSAGALXHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F9O2/c1-11(2)15-7-6-12(3)8-18(15)33-10-34-21(22(27,28)29,23(30,31)32)19(24)16-9-17(20(19,25)26)14(5)13(16)4/h11-18H,6-10H2,1-5H3.
What are the key properties of 2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane?
2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane has a molecular weight of 512.50 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 20743924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).