1-(3,3-dimethylbutan-2-yl)-2-(4,4-dimethylhexan-3-yl)-3-(1,1,1-trifluorobutan-2-yloxy)cyclobutane

C22H41F3O — CID 90863671

IUPAC1-(3,3-dimethylbutan-2-yl)-2-(4,4-dimethylhexan-3-yl)-3-(1,1,1-trifluorobutan-2-yloxy)cyclobutane
SMILESCCC(OC1CC(C(C)C(C)(C)C)C1C(CC)C(C)(C)CC)C(F)(F)F
InChIInChI=1S/C22H41F3O/c1-10-16(21(8,9)12-3)19-15(14(4)20(5,6)7)13-17(19)26-18(11-2)22(23,24)25/h14-19H,10-13H2,1-9H3
InChIKeyGKRUGZPWLJYENN-UHFFFAOYSA-N
MW378.56 g/mol
LogP7.49
Rot. Bonds8

About 1-(3,3-dimethylbutan-2-yl)-2-(4,4-dimethylhexan-3-yl)-3-(1,1,1-trifluorobutan-2-yloxy)cyclobutane

1-(3,3-dimethylbutan-2-yl)-2-(4,4-dimethylhexan-3-yl)-3-(1,1,1-trifluorobutan-2-yloxy)cyclobutane (PubChem CID 90863671) has the molecular formula C22H41F3O and a molecular weight of 378.56 g/mol. Its IUPAC name is 1-(3,3-dimethylbutan-2-yl)-2-(4,4-dimethylhexan-3-yl)-3-(1,1,1-trifluorobutan-2-yloxy)cyclobutane.

Molecular Properties

Compound Name1-(3,3-dimethylbutan-2-yl)-2-(4,4-dimethylhexan-3-yl)-3-(1,1,1-trifluorobutan-2-yloxy)cyclobutane
PubChem CID90863671
Molecular FormulaC22H41F3O
Molecular Weight378.56 g/mol
Exact Mass378.31
IUPAC Name1-(3,3-dimethylbutan-2-yl)-2-(4,4-dimethylhexan-3-yl)-3-(1,1,1-trifluorobutan-2-yloxy)cyclobutane
SMILESCCC(OC1CC(C(C)C(C)(C)C)C1C(CC)C(C)(C)CC)C(F)(F)F
InChIInChI=1S/C22H41F3O/c1-10-16(21(8,9)12-3)19-15(14(4)20(5,6)7)13-17(19)26-18(11-2)22(23,24)25/h14-19H,10-13H2,1-9H3
InChIKeyGKRUGZPWLJYENN-UHFFFAOYSA-N
XLogP7.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(3,3-dimethylbutan-2-yl)-2-(4,4-dimethylhexan-3-yl)-3-(1,1,1-trifluorobutan-2-yloxy)cyclobutane with MolForge

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Related Compounds

7,7-Difluoro-2,2,8,8-tetramethyl-1-propan-2-yloxynonane
CID 58275561
1-(6,6-Difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane
CID 58275562
1-(6,6-Difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclopropane
CID 58275566
1-(5,5-Difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclopentane
CID 58275568
1-(5,5-Difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclobutane
CID 58275571
1-(4,4-Difluoro-5-methylhexyl)-1-(propan-2-yloxymethyl)cyclobutane
CID 58275572
8-Ethyl-3,3-difluoro-2,2-dimethyl-8-(propan-2-yloxymethyl)decane
CID 58275576
8,8-Difluoro-2,2,9-trimethyl-1-propan-2-yloxydecane
CID 58275583
1-(5,5-Difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane
CID 58275591
1-(3,3-Difluoro-4-methylpentyl)-1-(propan-2-yloxymethyl)cyclobutane
CID 58275596
1-(4,4-Difluoro-5,5-dimethylhexyl)-1-(propan-2-yloxymethyl)cyclobutane
CID 58275621
3,3-Dimethyl-2-pentyl-4-(trifluoromethyl)oxetane
CID 58640657

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutan-2-yl)-2-(4,4-dimethylhexan-3-yl)-3-(1,1,1-trifluorobutan-2-yloxy)cyclobutane?
The IUPAC name of 1-(3,3-dimethylbutan-2-yl)-2-(4,4-dimethylhexan-3-yl)-3-(1,1,1-trifluorobutan-2-yloxy)cyclobutane (CID 90863671) is 1-(3,3-dimethylbutan-2-yl)-2-(4,4-dimethylhexan-3-yl)-3-(1,1,1-trifluorobutan-2-yloxy)cyclobutane.
What is the SMILES notation for 1-(3,3-dimethylbutan-2-yl)-2-(4,4-dimethylhexan-3-yl)-3-(1,1,1-trifluorobutan-2-yloxy)cyclobutane?
The canonical SMILES for 1-(3,3-dimethylbutan-2-yl)-2-(4,4-dimethylhexan-3-yl)-3-(1,1,1-trifluorobutan-2-yloxy)cyclobutane is CCC(OC1CC(C(C)C(C)(C)C)C1C(CC)C(C)(C)CC)C(F)(F)F.
What is the InChIKey of 1-(3,3-dimethylbutan-2-yl)-2-(4,4-dimethylhexan-3-yl)-3-(1,1,1-trifluorobutan-2-yloxy)cyclobutane?
The InChIKey is GKRUGZPWLJYENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41F3O/c1-10-16(21(8,9)12-3)19-15(14(4)20(5,6)7)13-17(19)26-18(11-2)22(23,24)25/h14-19H,10-13H2,1-9H3.
What are the key properties of 1-(3,3-dimethylbutan-2-yl)-2-(4,4-dimethylhexan-3-yl)-3-(1,1,1-trifluorobutan-2-yloxy)cyclobutane?
1-(3,3-dimethylbutan-2-yl)-2-(4,4-dimethylhexan-3-yl)-3-(1,1,1-trifluorobutan-2-yloxy)cyclobutane has a molecular weight of 378.56 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutan-2-yl)-2-(4,4-dimethylhexan-3-yl)-3-(1,1,1-trifluorobutan-2-yloxy)cyclobutane is sourced from PubChem (CID 90863671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).