2-(2,2,3,3-tetrafluoropropoxy)ethyl 2-cyanoacetate

C8H9F4NO3 — CID 154253512

IUPAC2-(2,2,3,3-tetrafluoropropoxy)ethyl 2-cyanoacetate
SMILESN#CCC(=O)OCCOCC(F)(F)C(F)F
InChIInChI=1S/C8H9F4NO3/c9-7(10)8(11,12)5-15-3-4-16-6(14)1-2-13/h7H,1,3-5H2
InChIKeyVMDMAQTWDCMRIT-UHFFFAOYSA-N
MW243.16 g/mol
LogP1.36
Rot. Bonds7

About 2-(2,2,3,3-tetrafluoropropoxy)ethyl 2-cyanoacetate

2-(2,2,3,3-tetrafluoropropoxy)ethyl 2-cyanoacetate (PubChem CID 154253512) has the molecular formula C8H9F4NO3 and a molecular weight of 243.16 g/mol. Its IUPAC name is 2-(2,2,3,3-tetrafluoropropoxy)ethyl 2-cyanoacetate.

Molecular Properties

Compound Name2-(2,2,3,3-tetrafluoropropoxy)ethyl 2-cyanoacetate
PubChem CID154253512
Molecular FormulaC8H9F4NO3
Molecular Weight243.16 g/mol
Exact Mass243.05
IUPAC Name2-(2,2,3,3-tetrafluoropropoxy)ethyl 2-cyanoacetate
SMILESN#CCC(=O)OCCOCC(F)(F)C(F)F
InChIInChI=1S/C8H9F4NO3/c9-7(10)8(11,12)5-15-3-4-16-6(14)1-2-13/h7H,1,3-5H2
InChIKeyVMDMAQTWDCMRIT-UHFFFAOYSA-N
XLogP1.36
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.16
LogP ≤ 51.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3-tetrafluoropropoxy)ethyl 2-cyanoacetate?
The IUPAC name of 2-(2,2,3,3-tetrafluoropropoxy)ethyl 2-cyanoacetate (CID 154253512) is 2-(2,2,3,3-tetrafluoropropoxy)ethyl 2-cyanoacetate.
What is the SMILES notation for 2-(2,2,3,3-tetrafluoropropoxy)ethyl 2-cyanoacetate?
The canonical SMILES for 2-(2,2,3,3-tetrafluoropropoxy)ethyl 2-cyanoacetate is N#CCC(=O)OCCOCC(F)(F)C(F)F.
What is the InChIKey of 2-(2,2,3,3-tetrafluoropropoxy)ethyl 2-cyanoacetate?
The InChIKey is VMDMAQTWDCMRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F4NO3/c9-7(10)8(11,12)5-15-3-4-16-6(14)1-2-13/h7H,1,3-5H2.
What are the key properties of 2-(2,2,3,3-tetrafluoropropoxy)ethyl 2-cyanoacetate?
2-(2,2,3,3-tetrafluoropropoxy)ethyl 2-cyanoacetate has a molecular weight of 243.16 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3-tetrafluoropropoxy)ethyl 2-cyanoacetate is sourced from PubChem (CID 154253512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).