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

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

4-methyl-3-(1-methylcyclopropyl)-2-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-2-ol (PubChem CID 123453911) has the molecular formula C21H32F6O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-methyl-3-(1-methylcyclopropyl)-2-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-2-ol.

Molecular Properties

Compound Name	4-methyl-3-(1-methylcyclopropyl)-2-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-2-ol
PubChem CID	123453911
Molecular Formula	C21H32F6O3
Molecular Weight	446.47 g/mol
Exact Mass	446.23
IUPAC Name	4-methyl-3-(1-methylcyclopropyl)-2-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-2-ol
SMILES	CC(C)C(C1(C)CC1)C(C)(O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChI	InChI=1S/C21H32F6O3/c1-11(2)16(17(3)5-6-17)18(4,28)30-15-9-12-7-13(14(15)8-12)10-19(29,20(22,23)24)21(25,26)27/h11-16,28-29H,5-10H2,1-4H3
InChIKey	GNRCWCDLBQVHSH-UHFFFAOYSA-N
XLogP	5.44
TPSA	49.69 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1-methylcyclopropyl)-2-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-2-ol?

The IUPAC name of 4-methyl-3-(1-methylcyclopropyl)-2-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-2-ol (CID 123453911) is 4-methyl-3-(1-methylcyclopropyl)-2-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-2-ol.

What is the SMILES notation for 4-methyl-3-(1-methylcyclopropyl)-2-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-2-ol?

The canonical SMILES for 4-methyl-3-(1-methylcyclopropyl)-2-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-2-ol is CC(C)C(C1(C)CC1)C(C)(O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.

What is the InChIKey of 4-methyl-3-(1-methylcyclopropyl)-2-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-2-ol?

The InChIKey is GNRCWCDLBQVHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F6O3/c1-11(2)16(17(3)5-6-17)18(4,28)30-15-9-12-7-13(14(15)8-12)10-19(29,20(22,23)24)21(25,26)27/h11-16,28-29H,5-10H2,1-4H3.

What are the key properties of 4-methyl-3-(1-methylcyclopropyl)-2-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-2-ol?

4-methyl-3-(1-methylcyclopropyl)-2-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-2-ol has a molecular weight of 446.47 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-(1-methylcyclopropyl)-2-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]pentan-2-ol is sourced from PubChem (CID 123453911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).