3-(1,1-difluoro-2,2-dimethylpropyl)-4-(2,2-dimethylpropyl)-2,2,3-trifluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane

C20H32F8O3 — CID 88539341

IUPAC3-(1,1-difluoro-2,2-dimethylpropyl)-4-(2,2-dimethylpropyl)-2,2,3-trifluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane
SMILESCOCCOCOC1(C(F)(F)F)CC(CC(C)(C)C)C(F)(C(F)(F)C(C)(C)C)C1(F)F
InChIInChI=1S/C20H32F8O3/c1-14(2,3)10-13-11-16(20(26,27)28,31-12-30-9-8-29-7)19(24,25)17(13,21)18(22,23)15(4,5)6/h13H,8-12H2,1-7H3
InChIKeyJWBSIMUDPVEWHM-UHFFFAOYSA-N
MW472.46 g/mol
LogP6.41
Rot. Bonds8

About 3-(1,1-difluoro-2,2-dimethylpropyl)-4-(2,2-dimethylpropyl)-2,2,3-trifluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane

3-(1,1-difluoro-2,2-dimethylpropyl)-4-(2,2-dimethylpropyl)-2,2,3-trifluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane (PubChem CID 88539341) has the molecular formula C20H32F8O3 and a molecular weight of 472.46 g/mol. Its IUPAC name is 3-(1,1-difluoro-2,2-dimethylpropyl)-4-(2,2-dimethylpropyl)-2,2,3-trifluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane.

Molecular Properties

Compound Name3-(1,1-difluoro-2,2-dimethylpropyl)-4-(2,2-dimethylpropyl)-2,2,3-trifluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane
PubChem CID88539341
Molecular FormulaC20H32F8O3
Molecular Weight472.46 g/mol
Exact Mass472.22
IUPAC Name3-(1,1-difluoro-2,2-dimethylpropyl)-4-(2,2-dimethylpropyl)-2,2,3-trifluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane
SMILESCOCCOCOC1(C(F)(F)F)CC(CC(C)(C)C)C(F)(C(F)(F)C(C)(C)C)C1(F)F
InChIInChI=1S/C20H32F8O3/c1-14(2,3)10-13-11-16(20(26,27)28,31-12-30-9-8-29-7)19(24,25)17(13,21)18(22,23)15(4,5)6/h13H,8-12H2,1-7H3
InChIKeyJWBSIMUDPVEWHM-UHFFFAOYSA-N
XLogP6.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-difluoroethyl)-2-ethyl-1-fluoro-4-(2-methoxyethoxymethoxy)-4-methylcyclopentane
CID 58079136
1,2-diethyl-1-fluoro-4-(2-methoxyethoxymethoxy)-4-methylcyclopentane
CID 58100548
3-(1,1-difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane
CID 20770040
4-tert-butyl-1-(2-methoxyethoxymethoxy)-1-methylcyclohexane
CID 13257942
3a-ethenyl-7a-(2-methoxyethoxymethoxy)-7,7-bis(trifluoromethyl)-1,2,3,4,5,6-hexahydroindene
CID 23405527
1-methoxy-2-(methoxymethoxymethoxy)ethane
CID 91553787
1,1,1,2,3-pentafluoro-2-(2-methoxyethoxymethoxy)propane
CID 141129649
1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,2-dimethylpropane
CID 166572083
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropane
CID 134553507
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 87439194
1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 8189
1,2-dimethoxyethane;1-methoxy-2-(2-methoxyethoxy)ethane;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane;1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 159847962

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-2,2-dimethylpropyl)-4-(2,2-dimethylpropyl)-2,2,3-trifluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane?
The IUPAC name of 3-(1,1-difluoro-2,2-dimethylpropyl)-4-(2,2-dimethylpropyl)-2,2,3-trifluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane (CID 88539341) is 3-(1,1-difluoro-2,2-dimethylpropyl)-4-(2,2-dimethylpropyl)-2,2,3-trifluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane.
What is the SMILES notation for 3-(1,1-difluoro-2,2-dimethylpropyl)-4-(2,2-dimethylpropyl)-2,2,3-trifluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane?
The canonical SMILES for 3-(1,1-difluoro-2,2-dimethylpropyl)-4-(2,2-dimethylpropyl)-2,2,3-trifluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane is COCCOCOC1(C(F)(F)F)CC(CC(C)(C)C)C(F)(C(F)(F)C(C)(C)C)C1(F)F.
What is the InChIKey of 3-(1,1-difluoro-2,2-dimethylpropyl)-4-(2,2-dimethylpropyl)-2,2,3-trifluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane?
The InChIKey is JWBSIMUDPVEWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F8O3/c1-14(2,3)10-13-11-16(20(26,27)28,31-12-30-9-8-29-7)19(24,25)17(13,21)18(22,23)15(4,5)6/h13H,8-12H2,1-7H3.
What are the key properties of 3-(1,1-difluoro-2,2-dimethylpropyl)-4-(2,2-dimethylpropyl)-2,2,3-trifluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane?
3-(1,1-difluoro-2,2-dimethylpropyl)-4-(2,2-dimethylpropyl)-2,2,3-trifluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane has a molecular weight of 472.46 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-2,2-dimethylpropyl)-4-(2,2-dimethylpropyl)-2,2,3-trifluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane is sourced from PubChem (CID 88539341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).