[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C19H26F6O3 — CID 20826516

IUPAC[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC3CCC(C(O)(C(F)(F)F)C(F)(F)F)CC3)C(C2)C1C
InChIInChI=1S/C19H26F6O3/c1-9-10(2)14-7-11(9)8-15(14)16(26)28-13-5-3-12(4-6-13)17(27,18(20,21)22)19(23,24)25/h9-15,27H,3-8H2,1-2H3
InChIKeyPTRJNQYUIVSWOQ-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.87
Rot. Bonds3

About [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20826516) has the molecular formula C19H26F6O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20826516
Molecular FormulaC19H26F6O3
Molecular Weight416.40 g/mol
Exact Mass416.18
IUPAC Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC3CCC(C(O)(C(F)(F)F)C(F)(F)F)CC3)C(C2)C1C
InChIInChI=1S/C19H26F6O3/c1-9-10(2)14-7-11(9)8-15(14)16(26)28-13-5-3-12(4-6-13)17(27,18(20,21)22)19(23,24)25/h9-15,27H,3-8H2,1-2H3
InChIKeyPTRJNQYUIVSWOQ-UHFFFAOYSA-N
XLogP4.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 20826516) is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC3CCC(C(O)(C(F)(F)F)C(F)(F)F)CC3)C(C2)C1C.
What is the InChIKey of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PTRJNQYUIVSWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F6O3/c1-9-10(2)14-7-11(9)8-15(14)16(26)28-13-5-3-12(4-6-13)17(27,18(20,21)22)19(23,24)25/h9-15,27H,3-8H2,1-2H3.
What are the key properties of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 416.40 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20826516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).