1-tert-butyl-2-(1,1-difluoroethyl)-1,2,3,3,5,5-hexafluoro-4,4-dimethoxycyclopentane

C13H18F8O2 — CID 162482348

IUPAC1-tert-butyl-2-(1,1-difluoroethyl)-1,2,3,3,5,5-hexafluoro-4,4-dimethoxycyclopentane
SMILESCOC1(OC)C(F)(F)C(F)(C(C)(C)C)C(F)(C(C)(F)F)C1(F)F
InChIInChI=1S/C13H18F8O2/c1-7(2,3)9(16)10(17,8(4,14)15)12(20,21)13(22-5,23-6)11(9,18)19/h1-6H3
InChIKeyHVBMUJZRJNUQHL-UHFFFAOYSA-N
MW358.27 g/mol
LogP4.38
Rot. Bonds3

About 1-tert-butyl-2-(1,1-difluoroethyl)-1,2,3,3,5,5-hexafluoro-4,4-dimethoxycyclopentane

1-tert-butyl-2-(1,1-difluoroethyl)-1,2,3,3,5,5-hexafluoro-4,4-dimethoxycyclopentane (PubChem CID 162482348) has the molecular formula C13H18F8O2 and a molecular weight of 358.27 g/mol. Its IUPAC name is 1-tert-butyl-2-(1,1-difluoroethyl)-1,2,3,3,5,5-hexafluoro-4,4-dimethoxycyclopentane.

Molecular Properties

Compound Name1-tert-butyl-2-(1,1-difluoroethyl)-1,2,3,3,5,5-hexafluoro-4,4-dimethoxycyclopentane
PubChem CID162482348
Molecular FormulaC13H18F8O2
Molecular Weight358.27 g/mol
Exact Mass358.12
IUPAC Name1-tert-butyl-2-(1,1-difluoroethyl)-1,2,3,3,5,5-hexafluoro-4,4-dimethoxycyclopentane
SMILESCOC1(OC)C(F)(F)C(F)(C(C)(C)C)C(F)(C(C)(F)F)C1(F)F
InChIInChI=1S/C13H18F8O2/c1-7(2,3)9(16)10(17,8(4,14)15)12(20,21)13(22-5,23-6)11(9,18)19/h1-6H3
InChIKeyHVBMUJZRJNUQHL-UHFFFAOYSA-N
XLogP4.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(1,1-difluoroethyl)-1,2,3,3,5,5-hexafluoro-4,4-dimethoxycyclopentane?
The IUPAC name of 1-tert-butyl-2-(1,1-difluoroethyl)-1,2,3,3,5,5-hexafluoro-4,4-dimethoxycyclopentane (CID 162482348) is 1-tert-butyl-2-(1,1-difluoroethyl)-1,2,3,3,5,5-hexafluoro-4,4-dimethoxycyclopentane.
What is the SMILES notation for 1-tert-butyl-2-(1,1-difluoroethyl)-1,2,3,3,5,5-hexafluoro-4,4-dimethoxycyclopentane?
The canonical SMILES for 1-tert-butyl-2-(1,1-difluoroethyl)-1,2,3,3,5,5-hexafluoro-4,4-dimethoxycyclopentane is COC1(OC)C(F)(F)C(F)(C(C)(C)C)C(F)(C(C)(F)F)C1(F)F.
What is the InChIKey of 1-tert-butyl-2-(1,1-difluoroethyl)-1,2,3,3,5,5-hexafluoro-4,4-dimethoxycyclopentane?
The InChIKey is HVBMUJZRJNUQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F8O2/c1-7(2,3)9(16)10(17,8(4,14)15)12(20,21)13(22-5,23-6)11(9,18)19/h1-6H3.
What are the key properties of 1-tert-butyl-2-(1,1-difluoroethyl)-1,2,3,3,5,5-hexafluoro-4,4-dimethoxycyclopentane?
1-tert-butyl-2-(1,1-difluoroethyl)-1,2,3,3,5,5-hexafluoro-4,4-dimethoxycyclopentane has a molecular weight of 358.27 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(1,1-difluoroethyl)-1,2,3,3,5,5-hexafluoro-4,4-dimethoxycyclopentane is sourced from PubChem (CID 162482348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).