[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate

C17H24F6O3 — CID 21041939

IUPAC[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C17H24F6O3/c1-4-14(2,3)13(24)26-12-7-9-5-10(11(12)6-9)8-15(25,16(18,19)20)17(21,22)23/h9-12,25H,4-8H2,1-3H3
InChIKeyAQWCYOLSAWJAGM-UHFFFAOYSA-N
MW390.36 g/mol
LogP4.63
Rot. Bonds5

About [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate

[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate (PubChem CID 21041939) has the molecular formula C17H24F6O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
PubChem CID21041939
Molecular FormulaC17H24F6O3
Molecular Weight390.36 g/mol
Exact Mass390.16
IUPAC Name[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C17H24F6O3/c1-4-14(2,3)13(24)26-12-7-9-5-10(11(12)6-9)8-15(25,16(18,19)20)17(21,22)23/h9-12,25H,4-8H2,1-3H3
InChIKeyAQWCYOLSAWJAGM-UHFFFAOYSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The IUPAC name of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate (CID 21041939) is [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The canonical SMILES for [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.
What is the InChIKey of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The InChIKey is AQWCYOLSAWJAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F6O3/c1-4-14(2,3)13(24)26-12-7-9-5-10(11(12)6-9)8-15(25,16(18,19)20)17(21,22)23/h9-12,25H,4-8H2,1-3H3.
What are the key properties of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate has a molecular weight of 390.36 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 21041939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).