2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid

C28H38F12O4 — CID 91127488

IUPAC2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid
SMILESCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(CC(OCC(=O)O)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C15H20F6O3.C13H18F6O/c1-7-8(2)11-4-9(7)3-10(11)5-13(14(16,17)18,15(19,20)21)24-6-12(22)23;1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19/h7-11H,3-6H2,1-2H3,(H,22,23);6-10,20H,3-5H2,1-2H3
InChIKeyFPXFJNNYOSRSQE-UHFFFAOYSA-N
MW666.58 g/mol
LogP8.43
Rot. Bonds7

About 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid

2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid (PubChem CID 91127488) has the molecular formula C28H38F12O4 and a molecular weight of 666.58 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid
PubChem CID91127488
Molecular FormulaC28H38F12O4
Molecular Weight666.58 g/mol
Exact Mass666.26
IUPAC Name2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid
SMILESCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(CC(OCC(=O)O)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C15H20F6O3.C13H18F6O/c1-7-8(2)11-4-9(7)3-10(11)5-13(14(16,17)18,15(19,20)21)24-6-12(22)23;1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19/h7-11H,3-6H2,1-2H3,(H,22,23);6-10,20H,3-5H2,1-2H3
InChIKeyFPXFJNNYOSRSQE-UHFFFAOYSA-N
XLogP8.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.58
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid with MolForge

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Related Compounds

Tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
CID 20771667
2-[2-[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid
CID 57526185
[1-(2-Bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624062
[1-(2-Bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624064
[1-(2-Bicyclo[2.2.1]heptanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624094
3-[2-[[6-[(5-Butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol
CID 58186422
Tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxypropanoate
CID 58860318
[2-Oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 87421977
CID 89167862
CID 89167862
CID 89320844
CID 89320844
[4,4,4-Trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 90728873
Tert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 90886865

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid?
The IUPAC name of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid (CID 91127488) is 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid?
The canonical SMILES for 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid is CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(CC(OCC(=O)O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.
What is the InChIKey of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid?
The InChIKey is FPXFJNNYOSRSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6O3.C13H18F6O/c1-7-8(2)11-4-9(7)3-10(11)5-13(14(16,17)18,15(19,20)21)24-6-12(22)23;1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19/h7-11H,3-6H2,1-2H3,(H,22,23);6-10,20H,3-5H2,1-2H3.
What are the key properties of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid?
2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid has a molecular weight of 666.58 g/mol, XLogP of 8.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid is sourced from PubChem (CID 91127488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).