[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate

C23H36F6O3 — CID 146882115

IUPAC[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C23H36F6O3/c1-13(2)20(6,12-19(3,4)5)18(30)32-17(16-10-14-7-8-15(16)9-14)11-21(31,22(24,25)26)23(27,28)29/h13-17,31H,7-12H2,1-6H3
InChIKeySTRSITBAGJEQBC-UHFFFAOYSA-N
MW474.53 g/mol
LogP6.68
Rot. Bonds7

About [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate

[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 146882115) has the molecular formula C23H36F6O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID146882115
Molecular FormulaC23H36F6O3
Molecular Weight474.53 g/mol
Exact Mass474.26
IUPAC Name[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C23H36F6O3/c1-13(2)20(6,12-19(3,4)5)18(30)32-17(16-10-14-7-8-15(16)9-14)11-21(31,22(24,25)26)23(27,28)29/h13-17,31H,7-12H2,1-6H3
InChIKeySTRSITBAGJEQBC-UHFFFAOYSA-N
XLogP6.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate with MolForge

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Related Compounds

2-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88902108
6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid
CID 130177749
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 139315383
[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123796046
[2-bicyclo[2.2.1]heptanyl(2,2-dimethylpropoxy)methyl] 2,2,4,4-tetramethylpentanoate
CID 123463265
1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol;1-(2-bicyclo[2.2.1]hept-5-enyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one;methane;molecular hydrogen
CID 158923585
[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate
CID 121419618
[(2S)-2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-methoxyethyl] acetate
CID 118564593
[1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate
CID 130310919
[6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 129203649
5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate
CID 158215943
tert-butyl 3-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxypropanoate
CID 18684353

Frequently Asked Questions

What is the IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 146882115) is [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate is CC(C)C(C)(CC(C)(C)C)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2.
What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is STRSITBAGJEQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F6O3/c1-13(2)20(6,12-19(3,4)5)18(30)32-17(16-10-14-7-8-15(16)9-14)11-21(31,22(24,25)26)23(27,28)29/h13-17,31H,7-12H2,1-6H3.
What are the key properties of [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 474.53 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 146882115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).