2,4-dimethyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-1-ol

C18H28F6O3 — CID 89247308

IUPAC2,4-dimethyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-1-ol
SMILESCC(C)CC(C)C(O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C18H28F6O3/c1-9(2)4-10(3)15(25)27-14-7-11-5-12(13(14)6-11)8-16(26,17(19,20)21)18(22,23)24/h9-15,25-26H,4-8H2,1-3H3
InChIKeyVIDZTFZHMKZEFG-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.66
Rot. Bonds7

About 2,4-dimethyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-1-ol

2,4-dimethyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-1-ol (PubChem CID 89247308) has the molecular formula C18H28F6O3 and a molecular weight of 406.41 g/mol. Its IUPAC name is 2,4-dimethyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-1-ol.

Molecular Properties

Compound Name2,4-dimethyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-1-ol
PubChem CID89247308
Molecular FormulaC18H28F6O3
Molecular Weight406.41 g/mol
Exact Mass406.19
IUPAC Name2,4-dimethyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-1-ol
SMILESCC(C)CC(C)C(O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C18H28F6O3/c1-9(2)4-10(3)15(25)27-14-7-11-5-12(13(14)6-11)8-16(26,17(19,20)21)18(22,23)24/h9-15,25-26H,4-8H2,1-3H3
InChIKeyVIDZTFZHMKZEFG-UHFFFAOYSA-N
XLogP4.66
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-1-ol?
The IUPAC name of 2,4-dimethyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-1-ol (CID 89247308) is 2,4-dimethyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-1-ol.
What is the SMILES notation for 2,4-dimethyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-1-ol?
The canonical SMILES for 2,4-dimethyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-1-ol is CC(C)CC(C)C(O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.
What is the InChIKey of 2,4-dimethyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-1-ol?
The InChIKey is VIDZTFZHMKZEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F6O3/c1-9(2)4-10(3)15(25)27-14-7-11-5-12(13(14)6-11)8-16(26,17(19,20)21)18(22,23)24/h9-15,25-26H,4-8H2,1-3H3.
What are the key properties of 2,4-dimethyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-1-ol?
2,4-dimethyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-1-ol has a molecular weight of 406.41 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-1-ol is sourced from PubChem (CID 89247308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).