2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C22H30F6O3 — CID 20826495

IUPAC2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(CC1CC3CC1C(C(=O)OCCO)(C(F)(F)F)C3)(C(F)(F)F)C2
InChIInChI=1S/C22H30F6O3/c1-11-12(2)16-7-14(11)9-19(16,21(23,24)25)10-15-5-13-6-17(15)20(8-13,22(26,27)28)18(30)31-4-3-29/h11-17,29H,3-10H2,1-2H3
InChIKeyXAUJHTZGMQHBJG-UHFFFAOYSA-N
MW456.47 g/mol
LogP5.37
Rot. Bonds5

About 2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20826495) has the molecular formula C22H30F6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20826495
Molecular FormulaC22H30F6O3
Molecular Weight456.47 g/mol
Exact Mass456.21
IUPAC Name2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(CC1CC3CC1C(C(=O)OCCO)(C(F)(F)F)C3)(C(F)(F)F)C2
InChIInChI=1S/C22H30F6O3/c1-11-12(2)16-7-14(11)9-19(16,21(23,24)25)10-15-5-13-6-17(15)20(8-13,22(26,27)28)18(30)31-4-3-29/h11-17,29H,3-10H2,1-2H3
InChIKeyXAUJHTZGMQHBJG-UHFFFAOYSA-N
XLogP5.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 20771669
2-Hydroxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826494
(3-Hydroxy-2-bicyclo[2.2.1]heptanyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826510
Tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826557
Tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21020839
Tert-butyl 3,3,3-trifluoro-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propanoate
CID 23520736
Tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 23520742
Tert-butyl 3,3,3-trifluoro-2-[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate
CID 57616842
[1-Cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624020
[1-Cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624021
[1,1,1-Trifluoro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)hexan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624024
[1-(2-Bicyclo[2.2.1]heptanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624025

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 20826495) is 2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(CC1CC3CC1C(C(=O)OCCO)(C(F)(F)F)C3)(C(F)(F)F)C2.
What is the InChIKey of 2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XAUJHTZGMQHBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F6O3/c1-11-12(2)16-7-14(11)9-19(16,21(23,24)25)10-15-5-13-6-17(15)20(8-13,22(26,27)28)18(30)31-4-3-29/h11-17,29H,3-10H2,1-2H3.
What are the key properties of 2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 456.47 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20826495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).