2-[2,3-dimethyl-6-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C18H22F12O3 — CID 21053309

IUPAC2-[2,3-dimethyl-6-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCOCOC(CC1CC2CC1(C(O)(C(F)(F)F)C(F)(F)F)C(C)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H22F12O3/c1-8-9(2)12(14(31,17(25,26)27)18(28,29)30)5-10(8)4-11(12)6-13(15(19,20)21,16(22,23)24)33-7-32-3/h8-11,31H,4-7H2,1-3H3
InChIKeyBFXFEPBRHHJTCR-UHFFFAOYSA-N
MW514.35 g/mol
LogP6.01
Rot. Bonds6

About 2-[2,3-dimethyl-6-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2,3-dimethyl-6-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 21053309) has the molecular formula C18H22F12O3 and a molecular weight of 514.35 g/mol. Its IUPAC name is 2-[2,3-dimethyl-6-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2,3-dimethyl-6-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID21053309
Molecular FormulaC18H22F12O3
Molecular Weight514.35 g/mol
Exact Mass514.14
IUPAC Name2-[2,3-dimethyl-6-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCOCOC(CC1CC2CC1(C(O)(C(F)(F)F)C(F)(F)F)C(C)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H22F12O3/c1-8-9(2)12(14(31,17(25,26)27)18(28,29)30)5-10(8)4-11(12)6-13(15(19,20)21,16(22,23)24)33-7-32-3/h8-11,31H,4-7H2,1-3H3
InChIKeyBFXFEPBRHHJTCR-UHFFFAOYSA-N
XLogP6.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.35
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2,3-dimethyl-6-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

5-[1,1,1,3,3,3-Hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743880
2-Fluoro-2-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
CID 20743933
5-[2-(Ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743942
2-[2-[(3,3-Dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
CID 20756270
2-[1,1,1,3,3,3-Hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyoxane
CID 20756275
3-[2-(1-Ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane
CID 20756291
Tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate
CID 20756308
2,2,3-Trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane
CID 20781751
2-[3-(Ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane
CID 20781752
[1,1,1,3,3,3-Hexafluoro-2-[[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] acetate
CID 21053298
2-[2,3-Dimethyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 21053308
1-(1,1,1,3,3,3-Hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 21053313

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dimethyl-6-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2,3-dimethyl-6-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 21053309) is 2-[2,3-dimethyl-6-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2,3-dimethyl-6-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2,3-dimethyl-6-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is COCOC(CC1CC2CC1(C(O)(C(F)(F)F)C(F)(F)F)C(C)C2C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2,3-dimethyl-6-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is BFXFEPBRHHJTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F12O3/c1-8-9(2)12(14(31,17(25,26)27)18(28,29)30)5-10(8)4-11(12)6-13(15(19,20)21,16(22,23)24)33-7-32-3/h8-11,31H,4-7H2,1-3H3.
What are the key properties of 2-[2,3-dimethyl-6-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2,3-dimethyl-6-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 514.35 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dimethyl-6-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 21053309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).