3,5-diethyl-8-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tricyclo[5.2.1.02,6]decane

C19H28F6O — CID 20771594

IUPAC3,5-diethyl-8-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tricyclo[5.2.1.02,6]decane
SMILESCCC1CC(CC)C2C3CC(CC3CC(OC)(C(F)(F)F)C(F)(F)F)C12
InChIInChI=1S/C19H28F6O/c1-4-10-6-11(5-2)16-14-8-12(15(10)16)7-13(14)9-17(26-3,18(20,21)22)19(23,24)25/h10-16H,4-9H2,1-3H3
InChIKeyZOYRWZMQVOZMMR-UHFFFAOYSA-N
MW386.42 g/mol
LogP6.23
Rot. Bonds5

About 3,5-diethyl-8-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tricyclo[5.2.1.02,6]decane

3,5-diethyl-8-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tricyclo[5.2.1.02,6]decane (PubChem CID 20771594) has the molecular formula C19H28F6O and a molecular weight of 386.42 g/mol. Its IUPAC name is 3,5-diethyl-8-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name3,5-diethyl-8-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tricyclo[5.2.1.02,6]decane
PubChem CID20771594
Molecular FormulaC19H28F6O
Molecular Weight386.42 g/mol
Exact Mass386.20
IUPAC Name3,5-diethyl-8-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tricyclo[5.2.1.02,6]decane
SMILESCCC1CC(CC)C2C3CC(CC3CC(OC)(C(F)(F)F)C(F)(F)F)C12
InChIInChI=1S/C19H28F6O/c1-4-10-6-11(5-2)16-14-8-12(15(10)16)7-13(14)9-17(26-3,18(20,21)22)19(23,24)25/h10-16H,4-9H2,1-3H3
InChIKeyZOYRWZMQVOZMMR-UHFFFAOYSA-N
XLogP6.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.42
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(4-fluoro-9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol
CID 20743949
1,1,1,3,3,3-Hexafluoro-2-(4,5,5-trifluoro-9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol
CID 20743952
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-(9,10-Dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20759717
Carbanide;2-[(3-ethyl-5-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;yttrium
CID 20759721
2,3-Dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 20771576
2-[(4,5-Dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20771584
4,5-Dimethyl-9-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
CID 20771587
2,3-Dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 20771651
4-[3,3,3-Trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
CID 20771670
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

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-8-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tricyclo[5.2.1.02,6]decane?
The IUPAC name of 3,5-diethyl-8-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tricyclo[5.2.1.02,6]decane (CID 20771594) is 3,5-diethyl-8-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 3,5-diethyl-8-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tricyclo[5.2.1.02,6]decane?
The canonical SMILES for 3,5-diethyl-8-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tricyclo[5.2.1.02,6]decane is CCC1CC(CC)C2C3CC(CC3CC(OC)(C(F)(F)F)C(F)(F)F)C12.
What is the InChIKey of 3,5-diethyl-8-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tricyclo[5.2.1.02,6]decane?
The InChIKey is ZOYRWZMQVOZMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F6O/c1-4-10-6-11(5-2)16-14-8-12(15(10)16)7-13(14)9-17(26-3,18(20,21)22)19(23,24)25/h10-16H,4-9H2,1-3H3.
What are the key properties of 3,5-diethyl-8-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tricyclo[5.2.1.02,6]decane?
3,5-diethyl-8-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tricyclo[5.2.1.02,6]decane has a molecular weight of 386.42 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-8-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 20771594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).