2-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate

C21H35F3O4 — CID 58205803

IUPAC2-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate
SMILESCCC(C)(C(=O)OC(C)(C)C1CC2CC(CC(C)(O)C(F)(F)F)C1C2)C(C)O
InChIInChI=1S/C21H35F3O4/c1-7-19(5,12(2)25)17(26)28-18(3,4)16-10-13-8-14(15(16)9-13)11-20(6,27)21(22,23)24/h12-16,25,27H,7-11H2,1-6H3
InChIKeyFOGFWUUCPSRMIQ-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.47
Rot. Bonds7

About 2-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate

2-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate (PubChem CID 58205803) has the molecular formula C21H35F3O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name2-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate
PubChem CID58205803
Molecular FormulaC21H35F3O4
Molecular Weight408.50 g/mol
Exact Mass408.25
IUPAC Name2-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate
SMILESCCC(C)(C(=O)OC(C)(C)C1CC2CC(CC(C)(O)C(F)(F)F)C1C2)C(C)O
InChIInChI=1S/C21H35F3O4/c1-7-19(5,12(2)25)17(26)28-18(3,4)16-10-13-8-14(15(16)9-13)11-20(6,27)21(22,23)24/h12-16,25,27H,7-11H2,1-6H3
InChIKeyFOGFWUUCPSRMIQ-UHFFFAOYSA-N
XLogP4.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate?
The IUPAC name of 2-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate (CID 58205803) is 2-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate.
What is the SMILES notation for 2-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate?
The canonical SMILES for 2-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate is CCC(C)(C(=O)OC(C)(C)C1CC2CC(CC(C)(O)C(F)(F)F)C1C2)C(C)O.
What is the InChIKey of 2-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate?
The InChIKey is FOGFWUUCPSRMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F3O4/c1-7-19(5,12(2)25)17(26)28-18(3,4)16-10-13-8-14(15(16)9-13)11-20(6,27)21(22,23)24/h12-16,25,27H,7-11H2,1-6H3.
What are the key properties of 2-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate?
2-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate has a molecular weight of 408.50 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 58205803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).