2-[2-[2,2-difluoro-3-methyl-3-(1,1,2,2-tetrafluoropropoxy)butoxy]ethyl]isoindole-1,3-dione

C18H19F6NO4 — CID 134195963

IUPAC2-[2-[2,2-difluoro-3-methyl-3-(1,1,2,2-tetrafluoropropoxy)butoxy]ethyl]isoindole-1,3-dione
SMILESCC(F)(F)C(F)(F)OC(C)(C)C(F)(F)COCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H19F6NO4/c1-15(2,29-18(23,24)16(3,19)20)17(21,22)10-28-9-8-25-13(26)11-6-4-5-7-12(11)14(25)27/h4-7H,8-10H2,1-3H3
InChIKeyRBVMFAMBMGVXJT-UHFFFAOYSA-N
MW427.34 g/mol
LogP3.98
Rot. Bonds9

About 2-[2-[2,2-difluoro-3-methyl-3-(1,1,2,2-tetrafluoropropoxy)butoxy]ethyl]isoindole-1,3-dione

2-[2-[2,2-difluoro-3-methyl-3-(1,1,2,2-tetrafluoropropoxy)butoxy]ethyl]isoindole-1,3-dione (PubChem CID 134195963) has the molecular formula C18H19F6NO4 and a molecular weight of 427.34 g/mol. Its IUPAC name is 2-[2-[2,2-difluoro-3-methyl-3-(1,1,2,2-tetrafluoropropoxy)butoxy]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2,2-difluoro-3-methyl-3-(1,1,2,2-tetrafluoropropoxy)butoxy]ethyl]isoindole-1,3-dione
PubChem CID134195963
Molecular FormulaC18H19F6NO4
Molecular Weight427.34 g/mol
Exact Mass427.12
IUPAC Name2-[2-[2,2-difluoro-3-methyl-3-(1,1,2,2-tetrafluoropropoxy)butoxy]ethyl]isoindole-1,3-dione
SMILESCC(F)(F)C(F)(F)OC(C)(C)C(F)(F)COCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H19F6NO4/c1-15(2,29-18(23,24)16(3,19)20)17(21,22)10-28-9-8-25-13(26)11-6-4-5-7-12(11)14(25)27/h4-7H,8-10H2,1-3H3
InChIKeyRBVMFAMBMGVXJT-UHFFFAOYSA-N
XLogP3.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 158403736
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]isoindole-1,3-dione
CID 156773068
2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 155179726
2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione
CID 139959344
tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808
2-[2-[2-(2-bromoethoxy)ethoxy]ethyl]isoindole-1,3-dione
CID 13028612
2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl hypoiodite
CID 143275850
[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 155179926
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethyl acetate
CID 16720658
2-[2-(2-phenylmethoxyethoxy)ethyl]isoindole-1,3-dione
CID 51354396
3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid
CID 14462388

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,2-difluoro-3-methyl-3-(1,1,2,2-tetrafluoropropoxy)butoxy]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2,2-difluoro-3-methyl-3-(1,1,2,2-tetrafluoropropoxy)butoxy]ethyl]isoindole-1,3-dione (CID 134195963) is 2-[2-[2,2-difluoro-3-methyl-3-(1,1,2,2-tetrafluoropropoxy)butoxy]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2,2-difluoro-3-methyl-3-(1,1,2,2-tetrafluoropropoxy)butoxy]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2,2-difluoro-3-methyl-3-(1,1,2,2-tetrafluoropropoxy)butoxy]ethyl]isoindole-1,3-dione is CC(F)(F)C(F)(F)OC(C)(C)C(F)(F)COCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-[2,2-difluoro-3-methyl-3-(1,1,2,2-tetrafluoropropoxy)butoxy]ethyl]isoindole-1,3-dione?
The InChIKey is RBVMFAMBMGVXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6NO4/c1-15(2,29-18(23,24)16(3,19)20)17(21,22)10-28-9-8-25-13(26)11-6-4-5-7-12(11)14(25)27/h4-7H,8-10H2,1-3H3.
What are the key properties of 2-[2-[2,2-difluoro-3-methyl-3-(1,1,2,2-tetrafluoropropoxy)butoxy]ethyl]isoindole-1,3-dione?
2-[2-[2,2-difluoro-3-methyl-3-(1,1,2,2-tetrafluoropropoxy)butoxy]ethyl]isoindole-1,3-dione has a molecular weight of 427.34 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,2-difluoro-3-methyl-3-(1,1,2,2-tetrafluoropropoxy)butoxy]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 134195963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).