2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate

C18H26F6O3 — CID 130411198

IUPAC2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H26F6O3/c1-15(2,3)14(25)27-5-4-10-6-12-7-11(10)8-13(12)9-16(26,17(19,20)21)18(22,23)24/h10-13,26H,4-9H2,1-3H3
InChIKeyLTIKWUMCICCZPI-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.87
Rot. Bonds5

About 2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate

2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate (PubChem CID 130411198) has the molecular formula C18H26F6O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate
PubChem CID130411198
Molecular FormulaC18H26F6O3
Molecular Weight404.39 g/mol
Exact Mass404.18
IUPAC Name2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H26F6O3/c1-15(2,3)14(25)27-5-4-10-6-12-7-11(10)8-13(12)9-16(26,17(19,20)21)18(22,23)24/h10-13,26H,4-9H2,1-3H3
InChIKeyLTIKWUMCICCZPI-UHFFFAOYSA-N
XLogP4.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate (CID 130411198) is 2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate?
The InChIKey is LTIKWUMCICCZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F6O3/c1-15(2,3)14(25)27-5-4-10-6-12-7-11(10)8-13(12)9-16(26,17(19,20)21)18(22,23)24/h10-13,26H,4-9H2,1-3H3.
What are the key properties of 2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate?
2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate has a molecular weight of 404.39 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 130411198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).