2-[2-(2,2,5,5-tetramethylheptan-4-yl)-1-(trifluoromethyl)cyclopentyl]oxyoxane

C22H39F3O2 — CID 142139378

IUPAC2-[2-(2,2,5,5-tetramethylheptan-4-yl)-1-(trifluoromethyl)cyclopentyl]oxyoxane
SMILESCCC(C)(C)C(CC(C)(C)C)C1CCCC1(OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C22H39F3O2/c1-7-20(5,6)17(15-19(2,3)4)16-11-10-13-21(16,22(23,24)25)27-18-12-8-9-14-26-18/h16-18H,7-15H2,1-6H3
InChIKeyPJDUXMIKXPWCGU-UHFFFAOYSA-N
MW392.55 g/mol
LogP7.12
Rot. Bonds6

About 2-[2-(2,2,5,5-tetramethylheptan-4-yl)-1-(trifluoromethyl)cyclopentyl]oxyoxane

2-[2-(2,2,5,5-tetramethylheptan-4-yl)-1-(trifluoromethyl)cyclopentyl]oxyoxane (PubChem CID 142139378) has the molecular formula C22H39F3O2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-[2-(2,2,5,5-tetramethylheptan-4-yl)-1-(trifluoromethyl)cyclopentyl]oxyoxane.

Molecular Properties

Compound Name2-[2-(2,2,5,5-tetramethylheptan-4-yl)-1-(trifluoromethyl)cyclopentyl]oxyoxane
PubChem CID142139378
Molecular FormulaC22H39F3O2
Molecular Weight392.55 g/mol
Exact Mass392.29
IUPAC Name2-[2-(2,2,5,5-tetramethylheptan-4-yl)-1-(trifluoromethyl)cyclopentyl]oxyoxane
SMILESCCC(C)(C)C(CC(C)(C)C)C1CCCC1(OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C22H39F3O2/c1-7-20(5,6)17(15-19(2,3)4)16-11-10-13-21(16,22(23,24)25)27-18-12-8-9-14-26-18/h16-18H,7-15H2,1-6H3
InChIKeyPJDUXMIKXPWCGU-UHFFFAOYSA-N
XLogP7.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[(3,3-Dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
CID 20756270
2,4-Dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile
CID 23405405

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,5,5-tetramethylheptan-4-yl)-1-(trifluoromethyl)cyclopentyl]oxyoxane?
The IUPAC name of 2-[2-(2,2,5,5-tetramethylheptan-4-yl)-1-(trifluoromethyl)cyclopentyl]oxyoxane (CID 142139378) is 2-[2-(2,2,5,5-tetramethylheptan-4-yl)-1-(trifluoromethyl)cyclopentyl]oxyoxane.
What is the SMILES notation for 2-[2-(2,2,5,5-tetramethylheptan-4-yl)-1-(trifluoromethyl)cyclopentyl]oxyoxane?
The canonical SMILES for 2-[2-(2,2,5,5-tetramethylheptan-4-yl)-1-(trifluoromethyl)cyclopentyl]oxyoxane is CCC(C)(C)C(CC(C)(C)C)C1CCCC1(OC1CCCCO1)C(F)(F)F.
What is the InChIKey of 2-[2-(2,2,5,5-tetramethylheptan-4-yl)-1-(trifluoromethyl)cyclopentyl]oxyoxane?
The InChIKey is PJDUXMIKXPWCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F3O2/c1-7-20(5,6)17(15-19(2,3)4)16-11-10-13-21(16,22(23,24)25)27-18-12-8-9-14-26-18/h16-18H,7-15H2,1-6H3.
What are the key properties of 2-[2-(2,2,5,5-tetramethylheptan-4-yl)-1-(trifluoromethyl)cyclopentyl]oxyoxane?
2-[2-(2,2,5,5-tetramethylheptan-4-yl)-1-(trifluoromethyl)cyclopentyl]oxyoxane has a molecular weight of 392.55 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,5,5-tetramethylheptan-4-yl)-1-(trifluoromethyl)cyclopentyl]oxyoxane is sourced from PubChem (CID 142139378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).