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

C18H23F9O3 — CID 163676651

IUPAC[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3-dimethyl-2-(trifluoromethyl)butanoate
SMILESCC(C)C(C)(C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F
InChIInChI=1S/C18H23F9O3/c1-8(2)14(3,16(19,20)21)13(28)30-12-6-9-4-10(11(12)5-9)7-15(29,17(22,23)24)18(25,26)27/h8-12,29H,4-7H2,1-3H3
InChIKeyJHGOPMWERVEFQA-UHFFFAOYSA-N
MW458.36 g/mol
LogP5.41
Rot. Bonds5

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

[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3-dimethyl-2-(trifluoromethyl)butanoate (PubChem CID 163676651) has the molecular formula C18H23F9O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3-dimethyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3-dimethyl-2-(trifluoromethyl)butanoate
PubChem CID163676651
Molecular FormulaC18H23F9O3
Molecular Weight458.36 g/mol
Exact Mass458.15
IUPAC Name[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3-dimethyl-2-(trifluoromethyl)butanoate
SMILESCC(C)C(C)(C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F
InChIInChI=1S/C18H23F9O3/c1-8(2)14(3,16(19,20)21)13(28)30-12-6-9-4-10(11(12)5-9)7-15(29,17(22,23)24)18(25,26)27/h8-12,29H,4-7H2,1-3H3
InChIKeyJHGOPMWERVEFQA-UHFFFAOYSA-N
XLogP5.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.36
LogP ≤ 55.41
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] 2,3-dimethyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3-dimethyl-2-(trifluoromethyl)butanoate (CID 163676651) is [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3-dimethyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3-dimethyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3-dimethyl-2-(trifluoromethyl)butanoate is CC(C)C(C)(C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F.
What is the InChIKey of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3-dimethyl-2-(trifluoromethyl)butanoate?
The InChIKey is JHGOPMWERVEFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F9O3/c1-8(2)14(3,16(19,20)21)13(28)30-12-6-9-4-10(11(12)5-9)7-15(29,17(22,23)24)18(25,26)27/h8-12,29H,4-7H2,1-3H3.
What are the key properties of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3-dimethyl-2-(trifluoromethyl)butanoate?
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3-dimethyl-2-(trifluoromethyl)butanoate has a molecular weight of 458.36 g/mol, XLogP of 5.41, 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] 2,3-dimethyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 163676651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).