[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate

C17H23F6IO3 — CID 134565509

IUPAC[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1CC2CCC1C(CC(O)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C17H23F6IO3/c1-3-14(2,24)13(25)27-12-7-9-4-5-11(12)10(6-9)8-15(26,16(18,19)20)17(21,22)23/h9-12,26H,3-8H2,1-2H3
InChIKeyJNYYNHRXIRRMJG-UHFFFAOYSA-N
MW516.26 g/mol
LogP5.18
Rot. Bonds5

About [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate

[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate (PubChem CID 134565509) has the molecular formula C17H23F6IO3 and a molecular weight of 516.26 g/mol. Its IUPAC name is [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate
PubChem CID134565509
Molecular FormulaC17H23F6IO3
Molecular Weight516.26 g/mol
Exact Mass516.06
IUPAC Name[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1CC2CCC1C(CC(O)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C17H23F6IO3/c1-3-14(2,24)13(25)27-12-7-9-4-5-11(12)10(6-9)8-15(26,16(18,19)20)17(21,22)23/h9-12,26H,3-8H2,1-2H3
InChIKeyJNYYNHRXIRRMJG-UHFFFAOYSA-N
XLogP5.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.26
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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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[2.2.2]octanyl] 2-iodo-2-methylbutanoate?
The IUPAC name of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate (CID 134565509) is [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate.
What is the SMILES notation for [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate?
The canonical SMILES for [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OC1CC2CCC1C(CC(O)(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate?
The InChIKey is JNYYNHRXIRRMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F6IO3/c1-3-14(2,24)13(25)27-12-7-9-4-5-11(12)10(6-9)8-15(26,16(18,19)20)17(21,22)23/h9-12,26H,3-8H2,1-2H3.
What are the key properties of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate?
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate has a molecular weight of 516.26 g/mol, XLogP of 5.18, 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[2.2.2]octanyl] 2-iodo-2-methylbutanoate is sourced from PubChem (CID 134565509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).