tert-butyl [3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(trifluoromethyl)cyclopentyl]oxymethyl carbonate

C16H22F8O4 — CID 58937625

IUPACtert-butyl [3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(trifluoromethyl)cyclopentyl]oxymethyl carbonate
SMILESCCC1CC(OCOC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)C1(F)C(C)(F)F
InChIInChI=1S/C16H22F8O4/c1-6-9-7-13(16(22,23)24,15(20,21)14(9,19)12(5,17)18)27-8-26-10(25)28-11(2,3)4/h9H,6-8H2,1-5H3
InChIKeyKHNRSHZQZQQPJP-UHFFFAOYSA-N
MW430.33 g/mol
LogP5.64
Rot. Bonds5

About tert-butyl [3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(trifluoromethyl)cyclopentyl]oxymethyl carbonate

tert-butyl [3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(trifluoromethyl)cyclopentyl]oxymethyl carbonate (PubChem CID 58937625) has the molecular formula C16H22F8O4 and a molecular weight of 430.33 g/mol. Its IUPAC name is tert-butyl [3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(trifluoromethyl)cyclopentyl]oxymethyl carbonate.

Molecular Properties

Compound Nametert-butyl [3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(trifluoromethyl)cyclopentyl]oxymethyl carbonate
PubChem CID58937625
Molecular FormulaC16H22F8O4
Molecular Weight430.33 g/mol
Exact Mass430.14
IUPAC Nametert-butyl [3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(trifluoromethyl)cyclopentyl]oxymethyl carbonate
SMILESCCC1CC(OCOC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)C1(F)C(C)(F)F
InChIInChI=1S/C16H22F8O4/c1-6-9-7-13(16(22,23)24,15(20,21)14(9,19)12(5,17)18)27-8-26-10(25)28-11(2,3)4/h9H,6-8H2,1-5H3
InChIKeyKHNRSHZQZQQPJP-UHFFFAOYSA-N
XLogP5.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.33
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl [3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(trifluoromethyl)cyclopentyl]oxymethyl carbonate?
The IUPAC name of tert-butyl [3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(trifluoromethyl)cyclopentyl]oxymethyl carbonate (CID 58937625) is tert-butyl [3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(trifluoromethyl)cyclopentyl]oxymethyl carbonate.
What is the SMILES notation for tert-butyl [3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(trifluoromethyl)cyclopentyl]oxymethyl carbonate?
The canonical SMILES for tert-butyl [3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(trifluoromethyl)cyclopentyl]oxymethyl carbonate is CCC1CC(OCOC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)C1(F)C(C)(F)F.
What is the InChIKey of tert-butyl [3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(trifluoromethyl)cyclopentyl]oxymethyl carbonate?
The InChIKey is KHNRSHZQZQQPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F8O4/c1-6-9-7-13(16(22,23)24,15(20,21)14(9,19)12(5,17)18)27-8-26-10(25)28-11(2,3)4/h9H,6-8H2,1-5H3.
What are the key properties of tert-butyl [3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(trifluoromethyl)cyclopentyl]oxymethyl carbonate?
tert-butyl [3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(trifluoromethyl)cyclopentyl]oxymethyl carbonate has a molecular weight of 430.33 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluoro-1-(trifluoromethyl)cyclopentyl]oxymethyl carbonate is sourced from PubChem (CID 58937625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).