[6-(3,3-difluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

C17H25F5O3 — CID 118517365

IUPAC[6-(3,3-difluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CC2CC(CC(C)(O)C(F)F)C1C2)C(F)(F)F
InChIInChI=1S/C17H25F5O3/c1-4-15(2,17(20,21)22)14(23)25-12-7-9-5-10(11(12)6-9)8-16(3,24)13(18)19/h9-13,24H,4-8H2,1-3H3
InChIKeyTUVVETULWQYEBS-UHFFFAOYSA-N
MW372.37 g/mol
LogP4.33
Rot. Bonds6

About [6-(3,3-difluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

[6-(3,3-difluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 118517365) has the molecular formula C17H25F5O3 and a molecular weight of 372.37 g/mol. Its IUPAC name is [6-(3,3-difluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[6-(3,3-difluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID118517365
Molecular FormulaC17H25F5O3
Molecular Weight372.37 g/mol
Exact Mass372.17
IUPAC Name[6-(3,3-difluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CC2CC(CC(C)(O)C(F)F)C1C2)C(F)(F)F
InChIInChI=1S/C17H25F5O3/c1-4-15(2,17(20,21)22)14(23)25-12-7-9-5-10(11(12)6-9)8-16(3,24)13(18)19/h9-13,24H,4-8H2,1-3H3
InChIKeyTUVVETULWQYEBS-UHFFFAOYSA-N
XLogP4.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-(3,3-difluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [6-(3,3-difluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 118517365) is [6-(3,3-difluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [6-(3,3-difluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [6-(3,3-difluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1CC2CC(CC(C)(O)C(F)F)C1C2)C(F)(F)F.
What is the InChIKey of [6-(3,3-difluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is TUVVETULWQYEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F5O3/c1-4-15(2,17(20,21)22)14(23)25-12-7-9-5-10(11(12)6-9)8-16(3,24)13(18)19/h9-13,24H,4-8H2,1-3H3.
What are the key properties of [6-(3,3-difluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
[6-(3,3-difluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 372.37 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,3-difluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 118517365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).