3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-octoxy-1-(trifluoromethyl)cyclopentane

C18H28F8O — CID 20781748

IUPAC3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-octoxy-1-(trifluoromethyl)cyclopentane
SMILESCCCCCCCCOC1(C(F)(F)F)CC(CC)C(F)(C(C)(F)F)C1(F)F
InChIInChI=1S/C18H28F8O/c1-4-6-7-8-9-10-11-27-15(18(24,25)26)12-13(5-2)16(21,14(3,19)20)17(15,22)23/h13H,4-12H2,1-3H3
InChIKeyXNQGXJAORSVQBW-UHFFFAOYSA-N
MW412.41 g/mol
LogP7.09
Rot. Bonds10

About 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-octoxy-1-(trifluoromethyl)cyclopentane

3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-octoxy-1-(trifluoromethyl)cyclopentane (PubChem CID 20781748) has the molecular formula C18H28F8O and a molecular weight of 412.41 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-octoxy-1-(trifluoromethyl)cyclopentane.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-octoxy-1-(trifluoromethyl)cyclopentane
PubChem CID20781748
Molecular FormulaC18H28F8O
Molecular Weight412.41 g/mol
Exact Mass412.20
IUPAC Name3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-octoxy-1-(trifluoromethyl)cyclopentane
SMILESCCCCCCCCOC1(C(F)(F)F)CC(CC)C(F)(C(C)(F)F)C1(F)F
InChIInChI=1S/C18H28F8O/c1-4-6-7-8-9-10-11-27-15(18(24,25)26)12-13(5-2)16(21,14(3,19)20)17(15,22)23/h13H,4-12H2,1-3H3
InChIKeyXNQGXJAORSVQBW-UHFFFAOYSA-N
XLogP7.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.41
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Cyclopentyl-1-methyl-1-(2,2,2-trifluoroethoxy)cyclopentane
CID 57272460
3-(1,1-Difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(3-fluoro-2-propan-2-yloxypropoxy)-1-(trifluoromethyl)cyclopentane
CID 57890860
1-(4,4-Difluoro-2-propan-2-yloxypentoxy)-3,4-diethyl-1-(trifluoromethyl)cyclopentane
CID 58107263
3-(1,1-Difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(3,4,5,5,5-pentafluoro-2-propan-2-yloxypentoxy)-1-(trifluoromethyl)cyclopentane
CID 58621616
4-Ethyl-1-hexyl-2-(2,2,2-trifluoroethoxymethyl)cyclopentane
CID 58813219
1-Ethyl-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]cyclopentane
CID 58813222
4-Ethyl-1-octyl-2-(3,3,4,4,4-pentafluorobutoxymethyl)cyclopentane
CID 58813226
1-Ethyl-3-[3-(2,2,3,3,3-pentafluoropropoxy)propyl]cyclopentane
CID 58813231
3-Ethyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl)oxolane
CID 117878757
2-(2,2,2-Trifluoroethoxy)butan-2-ylcyclopentane
CID 157810504
12-[(3R)-4-ethyl-3-methylhexan-3-yl]oxy-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,10,10-nonadecafluorododecane
CID 169878894
1-Butyl-3-ethyl-2-(1,1,2,2,3,3,3-heptafluoropropoxy)cyclopentane
CID 173379682

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-octoxy-1-(trifluoromethyl)cyclopentane?
The IUPAC name of 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-octoxy-1-(trifluoromethyl)cyclopentane (CID 20781748) is 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-octoxy-1-(trifluoromethyl)cyclopentane.
What is the SMILES notation for 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-octoxy-1-(trifluoromethyl)cyclopentane?
The canonical SMILES for 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-octoxy-1-(trifluoromethyl)cyclopentane is CCCCCCCCOC1(C(F)(F)F)CC(CC)C(F)(C(C)(F)F)C1(F)F.
What is the InChIKey of 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-octoxy-1-(trifluoromethyl)cyclopentane?
The InChIKey is XNQGXJAORSVQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F8O/c1-4-6-7-8-9-10-11-27-15(18(24,25)26)12-13(5-2)16(21,14(3,19)20)17(15,22)23/h13H,4-12H2,1-3H3.
What are the key properties of 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-octoxy-1-(trifluoromethyl)cyclopentane?
3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-octoxy-1-(trifluoromethyl)cyclopentane has a molecular weight of 412.41 g/mol, XLogP of 7.09, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-octoxy-1-(trifluoromethyl)cyclopentane is sourced from PubChem (CID 20781748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).