[2-[[5,6-dimethyl-7-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

C25H30F16O6 — CID 21053301

IUPAC[2-[[5,6-dimethyl-7-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
SMILESCOCOC(F)(C1C2C(C)C(C)C1C(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C2CC(OCOC)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H30F16O6/c1-10-11(2)16-14(7-19(23(33,34)35,24(36,37)38)47-12(3)42)13(6-18(21(27,28)29,22(30,31)32)45-8-43-4)15(10)17(16)20(26,25(39,40)41)46-9-44-5/h10-11,13-17H,6-9H2,1-5H3
InChIKeyCVSIWMNMLGKPFP-UHFFFAOYSA-N
MW730.48 g/mol
LogP7.91
Rot. Bonds12

About [2-[[5,6-dimethyl-7-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

[2-[[5,6-dimethyl-7-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (PubChem CID 21053301) has the molecular formula C25H30F16O6 and a molecular weight of 730.48 g/mol. Its IUPAC name is [2-[[5,6-dimethyl-7-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.

Molecular Properties

Compound Name[2-[[5,6-dimethyl-7-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
PubChem CID21053301
Molecular FormulaC25H30F16O6
Molecular Weight730.48 g/mol
Exact Mass730.18
IUPAC Name[2-[[5,6-dimethyl-7-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
SMILESCOCOC(F)(C1C2C(C)C(C)C1C(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C2CC(OCOC)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H30F16O6/c1-10-11(2)16-14(7-19(23(33,34)35,24(36,37)38)47-12(3)42)13(6-18(21(27,28)29,22(30,31)32)45-8-43-4)15(10)17(16)20(26,25(39,40)41)46-9-44-5/h10-11,13-17H,6-9H2,1-5H3
InChIKeyCVSIWMNMLGKPFP-UHFFFAOYSA-N
XLogP7.91
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.48
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[5,6-dimethyl-7-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[5,6-dimethyl-7-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The IUPAC name of [2-[[5,6-dimethyl-7-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (CID 21053301) is [2-[[5,6-dimethyl-7-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.
What is the SMILES notation for [2-[[5,6-dimethyl-7-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The canonical SMILES for [2-[[5,6-dimethyl-7-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is COCOC(F)(C1C2C(C)C(C)C1C(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C2CC(OCOC)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-[[5,6-dimethyl-7-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The InChIKey is CVSIWMNMLGKPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F16O6/c1-10-11(2)16-14(7-19(23(33,34)35,24(36,37)38)47-12(3)42)13(6-18(21(27,28)29,22(30,31)32)45-8-43-4)15(10)17(16)20(26,25(39,40)41)46-9-44-5/h10-11,13-17H,6-9H2,1-5H3.
What are the key properties of [2-[[5,6-dimethyl-7-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
[2-[[5,6-dimethyl-7-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate has a molecular weight of 730.48 g/mol, XLogP of 7.91, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5,6-dimethyl-7-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is sourced from PubChem (CID 21053301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).