[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate

C22H34F6O3 — CID 123796046

IUPAC[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H34F6O3/c1-12(2)19(6,11-18(3,4)5)17(29)31-16-9-13-7-14(16)8-15(13)10-20(30,21(23,24)25)22(26,27)28/h12-16,30H,7-11H2,1-6H3
InChIKeySMLAUWSIDUGNRA-UHFFFAOYSA-N
MW460.50 g/mol
LogP6.29
Rot. Bonds6

About [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate

[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 123796046) has the molecular formula C22H34F6O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID123796046
Molecular FormulaC22H34F6O3
Molecular Weight460.50 g/mol
Exact Mass460.24
IUPAC Name[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H34F6O3/c1-12(2)19(6,11-18(3,4)5)17(29)31-16-9-13-7-14(16)8-15(13)10-20(30,21(23,24)25)22(26,27)28/h12-16,30H,7-11H2,1-6H3
InChIKeySMLAUWSIDUGNRA-UHFFFAOYSA-N
XLogP6.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 123796046) is [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate is CC(C)C(C)(CC(C)(C)C)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is SMLAUWSIDUGNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F6O3/c1-12(2)19(6,11-18(3,4)5)17(29)31-16-9-13-7-14(16)8-15(13)10-20(30,21(23,24)25)22(26,27)28/h12-16,30H,7-11H2,1-6H3.
What are the key properties of [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 460.50 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123796046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).