3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(3,4,5,5,5-pentafluoro-2-propan-2-yloxypentoxy)-1-(trifluoromethyl)cyclopentane

C18H23F13O2 — CID 58621616

IUPAC3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(3,4,5,5,5-pentafluoro-2-propan-2-yloxypentoxy)-1-(trifluoromethyl)cyclopentane
SMILESCCC1CC(OCC(OC(C)C)C(F)C(F)C(F)(F)F)(C(F)(F)F)C(F)(F)C1(F)C(C)(F)F
InChIInChI=1S/C18H23F13O2/c1-5-9-6-14(18(29,30)31,17(27,28)15(9,23)13(4,21)22)32-7-10(33-8(2)3)11(19)12(20)16(24,25)26/h8-12H,5-7H2,1-4H3
InChIKeyTZXHIPXOGNHKBF-UHFFFAOYSA-N
MW518.35 g/mol
LogP6.76
Rot. Bonds9

About 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(3,4,5,5,5-pentafluoro-2-propan-2-yloxypentoxy)-1-(trifluoromethyl)cyclopentane

3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(3,4,5,5,5-pentafluoro-2-propan-2-yloxypentoxy)-1-(trifluoromethyl)cyclopentane (PubChem CID 58621616) has the molecular formula C18H23F13O2 and a molecular weight of 518.35 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(3,4,5,5,5-pentafluoro-2-propan-2-yloxypentoxy)-1-(trifluoromethyl)cyclopentane.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(3,4,5,5,5-pentafluoro-2-propan-2-yloxypentoxy)-1-(trifluoromethyl)cyclopentane
PubChem CID58621616
Molecular FormulaC18H23F13O2
Molecular Weight518.35 g/mol
Exact Mass518.15
IUPAC Name3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(3,4,5,5,5-pentafluoro-2-propan-2-yloxypentoxy)-1-(trifluoromethyl)cyclopentane
SMILESCCC1CC(OCC(OC(C)C)C(F)C(F)C(F)(F)F)(C(F)(F)F)C(F)(F)C1(F)C(C)(F)F
InChIInChI=1S/C18H23F13O2/c1-5-9-6-14(18(29,30)31,17(27,28)15(9,23)13(4,21)22)32-7-10(33-8(2)3)11(19)12(20)16(24,25)26/h8-12H,5-7H2,1-4H3
InChIKeyTZXHIPXOGNHKBF-UHFFFAOYSA-N
XLogP6.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.35
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(3,4,5,5,5-pentafluoro-2-propan-2-yloxypentoxy)-1-(trifluoromethyl)cyclopentane with MolForge

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Related Compounds

3-(1,1-Difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-octoxy-1-(trifluoromethyl)cyclopentane
CID 20781748
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-2,2,4-trifluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane
CID 59130092
3-(1,1-Difluoroethyl)-1-(difluoromethyl)-4-ethyl-2,2,4-trifluoro-1-(2-methoxyethoxymethoxy)cyclopentane
CID 59172704
3-(1,1-Difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane
CID 59257512
3-(1,1-Difluoroethyl)-4-ethyl-2,2-difluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane
CID 91026490

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(3,4,5,5,5-pentafluoro-2-propan-2-yloxypentoxy)-1-(trifluoromethyl)cyclopentane?
The IUPAC name of 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) is 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(3,4,5,5,5-pentafluoro-2-propan-2-yloxypentoxy)-1-(trifluoromethyl)cyclopentane.
What is the SMILES notation for 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(3,4,5,5,5-pentafluoro-2-propan-2-yloxypentoxy)-1-(trifluoromethyl)cyclopentane?
The canonical SMILES for 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(3,4,5,5,5-pentafluoro-2-propan-2-yloxypentoxy)-1-(trifluoromethyl)cyclopentane is CCC1CC(OCC(OC(C)C)C(F)C(F)C(F)(F)F)(C(F)(F)F)C(F)(F)C1(F)C(C)(F)F.
What is the InChIKey of 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(3,4,5,5,5-pentafluoro-2-propan-2-yloxypentoxy)-1-(trifluoromethyl)cyclopentane?
The InChIKey is TZXHIPXOGNHKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F13O2/c1-5-9-6-14(18(29,30)31,17(27,28)15(9,23)13(4,21)22)32-7-10(33-8(2)3)11(19)12(20)16(24,25)26/h8-12H,5-7H2,1-4H3.
What are the key properties of 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(3,4,5,5,5-pentafluoro-2-propan-2-yloxypentoxy)-1-(trifluoromethyl)cyclopentane?
3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(3,4,5,5,5-pentafluoro-2-propan-2-yloxypentoxy)-1-(trifluoromethyl)cyclopentane has a molecular weight of 518.35 g/mol, XLogP of 6.76, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(3,4,5,5,5-pentafluoro-2-propan-2-yloxypentoxy)-1-(trifluoromethyl)cyclopentane is sourced from PubChem (CID 58621616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).