[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-ethyl-4,4-dimethyl-2-propan-2-ylhexanoate

C24H38F6O3 — CID 89000436

IUPAC[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-ethyl-4,4-dimethyl-2-propan-2-ylhexanoate
SMILESCCC(C)(C)CC(CC)(C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(C)C
InChIInChI=1S/C24H38F6O3/c1-7-20(5,6)13-21(8-2,14(3)4)19(31)33-18-11-15-9-16(17(18)10-15)12-22(32,23(25,26)27)24(28,29)30/h14-18,32H,7-13H2,1-6H3
InChIKeyQLNBQJBUZRJMQL-UHFFFAOYSA-N
MW488.55 g/mol
LogP7.07
Rot. Bonds9

About [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-ethyl-4,4-dimethyl-2-propan-2-ylhexanoate

[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-ethyl-4,4-dimethyl-2-propan-2-ylhexanoate (PubChem CID 89000436) has the molecular formula C24H38F6O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-ethyl-4,4-dimethyl-2-propan-2-ylhexanoate.

Molecular Properties

Compound Name[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-ethyl-4,4-dimethyl-2-propan-2-ylhexanoate
PubChem CID89000436
Molecular FormulaC24H38F6O3
Molecular Weight488.55 g/mol
Exact Mass488.27
IUPAC Name[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-ethyl-4,4-dimethyl-2-propan-2-ylhexanoate
SMILESCCC(C)(C)CC(CC)(C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(C)C
InChIInChI=1S/C24H38F6O3/c1-7-20(5,6)13-21(8-2,14(3)4)19(31)33-18-11-15-9-16(17(18)10-15)12-22(32,23(25,26)27)24(28,29)30/h14-18,32H,7-13H2,1-6H3
InChIKeyQLNBQJBUZRJMQL-UHFFFAOYSA-N
XLogP7.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-ethyl-4,4-dimethyl-2-propan-2-ylhexanoate with MolForge

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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-ethyl-4,4-dimethyl-2-propan-2-ylhexanoate?
The IUPAC name of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-ethyl-4,4-dimethyl-2-propan-2-ylhexanoate (CID 89000436) is [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-ethyl-4,4-dimethyl-2-propan-2-ylhexanoate.
What is the SMILES notation for [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-ethyl-4,4-dimethyl-2-propan-2-ylhexanoate?
The canonical SMILES for [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-ethyl-4,4-dimethyl-2-propan-2-ylhexanoate is CCC(C)(C)CC(CC)(C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(C)C.
What is the InChIKey of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-ethyl-4,4-dimethyl-2-propan-2-ylhexanoate?
The InChIKey is QLNBQJBUZRJMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F6O3/c1-7-20(5,6)13-21(8-2,14(3)4)19(31)33-18-11-15-9-16(17(18)10-15)12-22(32,23(25,26)27)24(28,29)30/h14-18,32H,7-13H2,1-6H3.
What are the key properties of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-ethyl-4,4-dimethyl-2-propan-2-ylhexanoate?
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-ethyl-4,4-dimethyl-2-propan-2-ylhexanoate has a molecular weight of 488.55 g/mol, XLogP of 7.07, 9 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-ethyl-4,4-dimethyl-2-propan-2-ylhexanoate is sourced from PubChem (CID 89000436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).