2-cyanoethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

C9H4F11NO3 — CID 71672357

IUPAC2-cyanoethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
SMILESN#CCCOC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4F11NO3/c10-5(7(13,14)15,4(22)23-3-1-2-21)24-9(19,20)6(11,12)8(16,17)18/h1,3H2
InChIKeyWSMMAUVBQHJOHH-UHFFFAOYSA-N
MW383.11 g/mol
LogP3.48
Rot. Bonds6

About 2-cyanoethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

2-cyanoethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (PubChem CID 71672357) has the molecular formula C9H4F11NO3 and a molecular weight of 383.11 g/mol. Its IUPAC name is 2-cyanoethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

Molecular Properties

Compound Name2-cyanoethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
PubChem CID71672357
Molecular FormulaC9H4F11NO3
Molecular Weight383.11 g/mol
Exact Mass383.00
IUPAC Name2-cyanoethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
SMILESN#CCCOC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4F11NO3/c10-5(7(13,14)15,4(22)23-3-1-2-21)24-9(19,20)6(11,12)8(16,17)18/h1,3H2
InChIKeyWSMMAUVBQHJOHH-UHFFFAOYSA-N
XLogP3.48
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.11
LogP ≤ 53.48
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-cyanoethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The IUPAC name of 2-cyanoethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (CID 71672357) is 2-cyanoethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.
What is the SMILES notation for 2-cyanoethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The canonical SMILES for 2-cyanoethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is N#CCCOC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-cyanoethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The InChIKey is WSMMAUVBQHJOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F11NO3/c10-5(7(13,14)15,4(22)23-3-1-2-21)24-9(19,20)6(11,12)8(16,17)18/h1,3H2.
What are the key properties of 2-cyanoethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
2-cyanoethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate has a molecular weight of 383.11 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is sourced from PubChem (CID 71672357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).