10,11-dimethyl-4,6-dipropoxy-4,6-bis(trifluoromethyl)tricyclo[7.2.1.02,8]dodecane

C22H34F6O2 — CID 21053333

IUPAC10,11-dimethyl-4,6-dipropoxy-4,6-bis(trifluoromethyl)tricyclo[7.2.1.02,8]dodecane
SMILESCCCOC1(C(F)(F)F)CC2C3CC(C(C)C3C)C2CC(OCCC)(C(F)(F)F)C1
InChIInChI=1S/C22H34F6O2/c1-5-7-29-19(21(23,24)25)10-17-15-9-16(14(4)13(15)3)18(17)11-20(12-19,22(26,27)28)30-8-6-2/h13-18H,5-12H2,1-4H3
InChIKeyYRUCDAQHZPKJJU-UHFFFAOYSA-N
MW444.50 g/mol
LogP6.78
Rot. Bonds6

About 10,11-dimethyl-4,6-dipropoxy-4,6-bis(trifluoromethyl)tricyclo[7.2.1.02,8]dodecane

10,11-dimethyl-4,6-dipropoxy-4,6-bis(trifluoromethyl)tricyclo[7.2.1.02,8]dodecane (PubChem CID 21053333) has the molecular formula C22H34F6O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 10,11-dimethyl-4,6-dipropoxy-4,6-bis(trifluoromethyl)tricyclo[7.2.1.02,8]dodecane.

Molecular Properties

Compound Name10,11-dimethyl-4,6-dipropoxy-4,6-bis(trifluoromethyl)tricyclo[7.2.1.02,8]dodecane
PubChem CID21053333
Molecular FormulaC22H34F6O2
Molecular Weight444.50 g/mol
Exact Mass444.25
IUPAC Name10,11-dimethyl-4,6-dipropoxy-4,6-bis(trifluoromethyl)tricyclo[7.2.1.02,8]dodecane
SMILESCCCOC1(C(F)(F)F)CC2C3CC(C(C)C3C)C2CC(OCCC)(C(F)(F)F)C1
InChIInChI=1S/C22H34F6O2/c1-5-7-29-19(21(23,24)25)10-17-15-9-16(14(4)13(15)3)18(17)11-20(12-19,22(26,27)28)30-8-6-2/h13-18H,5-12H2,1-4H3
InChIKeyYRUCDAQHZPKJJU-UHFFFAOYSA-N
XLogP6.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-Dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 20771651
2,2,3-Trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane
CID 20781749
5-[2-Ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20781757
7-(2-But-2-ynoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-[2-but-2-ynoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 21053329
10,11-Dimethyl-4,6-bis(trifluoromethyl)tricyclo[7.2.1.02,8]dodecane-4,6-diol
CID 21053330
2,3-Diethyl-7-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-5-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 21063611
2,3-Dimethyl-5-[3,3,3-trifluoro-2-(trifluoromethyl)-2-undecoxypropyl]bicyclo[2.2.1]heptane
CID 21301218
2-[2-Ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 57806667
7-(1,1,1,3,3,3-Hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-5-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 57806693
2,2,3-Trifluoro-5,6-dimethyl-3-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)bicyclo[2.2.1]heptane
CID 58205688
4-[3-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl]oxy-1,1,1-trifluoro-2,4-dimethylpentan-2-ol
CID 58205692
2-Fluoro-5,6-dimethyl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)bicyclo[2.2.1]heptane
CID 58205746

Frequently Asked Questions

What is the IUPAC name of 10,11-dimethyl-4,6-dipropoxy-4,6-bis(trifluoromethyl)tricyclo[7.2.1.02,8]dodecane?
The IUPAC name of 10,11-dimethyl-4,6-dipropoxy-4,6-bis(trifluoromethyl)tricyclo[7.2.1.02,8]dodecane (CID 21053333) is 10,11-dimethyl-4,6-dipropoxy-4,6-bis(trifluoromethyl)tricyclo[7.2.1.02,8]dodecane.
What is the SMILES notation for 10,11-dimethyl-4,6-dipropoxy-4,6-bis(trifluoromethyl)tricyclo[7.2.1.02,8]dodecane?
The canonical SMILES for 10,11-dimethyl-4,6-dipropoxy-4,6-bis(trifluoromethyl)tricyclo[7.2.1.02,8]dodecane is CCCOC1(C(F)(F)F)CC2C3CC(C(C)C3C)C2CC(OCCC)(C(F)(F)F)C1.
What is the InChIKey of 10,11-dimethyl-4,6-dipropoxy-4,6-bis(trifluoromethyl)tricyclo[7.2.1.02,8]dodecane?
The InChIKey is YRUCDAQHZPKJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F6O2/c1-5-7-29-19(21(23,24)25)10-17-15-9-16(14(4)13(15)3)18(17)11-20(12-19,22(26,27)28)30-8-6-2/h13-18H,5-12H2,1-4H3.
What are the key properties of 10,11-dimethyl-4,6-dipropoxy-4,6-bis(trifluoromethyl)tricyclo[7.2.1.02,8]dodecane?
10,11-dimethyl-4,6-dipropoxy-4,6-bis(trifluoromethyl)tricyclo[7.2.1.02,8]dodecane has a molecular weight of 444.50 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-dimethyl-4,6-dipropoxy-4,6-bis(trifluoromethyl)tricyclo[7.2.1.02,8]dodecane is sourced from PubChem (CID 21053333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).