2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane

C17H26F6O — CID 20771651

IUPAC2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCC1C2CC(CC(OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C17H26F6O/c1-9-10(2)13-7-11(9)6-12(13)8-15(16(18,19)20,17(21,22)23)24-14(3,4)5/h9-13H,6-8H2,1-5H3
InChIKeyIWTXESVKLACDQY-UHFFFAOYSA-N
MW360.38 g/mol
LogP5.98
Rot. Bonds3

About 2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane

2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (PubChem CID 20771651) has the molecular formula C17H26F6O and a molecular weight of 360.38 g/mol. Its IUPAC name is 2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
PubChem CID20771651
Molecular FormulaC17H26F6O
Molecular Weight360.38 g/mol
Exact Mass360.19
IUPAC Name2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCC1C2CC(CC(OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C17H26F6O/c1-9-10(2)13-7-11(9)6-12(13)8-15(16(18,19)20,17(21,22)23)24-14(3,4)5/h9-13H,6-8H2,1-5H3
InChIKeyIWTXESVKLACDQY-UHFFFAOYSA-N
XLogP5.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.38
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20593684
3-(2-Bicyclo[2.2.1]heptanylmethyl)-2,2,4,4-tetrafluoropentan-3-ol
CID 20734465
1,1,1,3,3,3-Hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-ol
CID 20743871
1,1,1,3,3,3-Hexafluoro-2-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-ol
CID 20743873
Tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
CID 20743959
1,1,1,3,3,3-Hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol
CID 20756242
2,5,6-Trimethyl-2-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 20756283
2-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;yttrium
CID 20759706
1,1,1,3,3,3-Hexafluoro-2-[(6-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol
CID 20764961
1,1,1,3,3,3-Hexafluoro-2-(6-methyl-2-bicyclo[2.2.1]heptanyl)propan-2-ol
CID 20764962
2,3-Dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 20771576
3,5-Diethyl-8-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tricyclo[5.2.1.02,6]decane
CID 20771594

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (CID 20771651) is 2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is CC1C2CC(CC(OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C2)C1C.
What is the InChIKey of 2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The InChIKey is IWTXESVKLACDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F6O/c1-9-10(2)13-7-11(9)6-12(13)8-15(16(18,19)20,17(21,22)23)24-14(3,4)5/h9-13H,6-8H2,1-5H3.
What are the key properties of 2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane has a molecular weight of 360.38 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 20771651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).