2-(dibutylamino)ethyl 2,2,3,3,3-pentafluoropropanoate

C13H22F5NO2 — CID 59383781

IUPAC2-(dibutylamino)ethyl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCN(CCCC)CCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H22F5NO2/c1-3-5-7-19(8-6-4-2)9-10-21-11(20)12(14,15)13(16,17)18/h3-10H2,1-2H3
InChIKeyXXVPENAXJBKWJV-UHFFFAOYSA-N
MW319.31 g/mol
LogP3.63
Rot. Bonds10

About 2-(dibutylamino)ethyl 2,2,3,3,3-pentafluoropropanoate

2-(dibutylamino)ethyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 59383781) has the molecular formula C13H22F5NO2 and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-(dibutylamino)ethyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name2-(dibutylamino)ethyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID59383781
Molecular FormulaC13H22F5NO2
Molecular Weight319.31 g/mol
Exact Mass319.16
IUPAC Name2-(dibutylamino)ethyl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCN(CCCC)CCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H22F5NO2/c1-3-5-7-19(8-6-4-2)9-10-21-11(20)12(14,15)13(16,17)18/h3-10H2,1-2H3
InChIKeyXXVPENAXJBKWJV-UHFFFAOYSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)ethyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 2-(dibutylamino)ethyl 2,2,3,3,3-pentafluoropropanoate (CID 59383781) is 2-(dibutylamino)ethyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 2-(dibutylamino)ethyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 2-(dibutylamino)ethyl 2,2,3,3,3-pentafluoropropanoate is CCCCN(CCCC)CCOC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(dibutylamino)ethyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is XXVPENAXJBKWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F5NO2/c1-3-5-7-19(8-6-4-2)9-10-21-11(20)12(14,15)13(16,17)18/h3-10H2,1-2H3.
What are the key properties of 2-(dibutylamino)ethyl 2,2,3,3,3-pentafluoropropanoate?
2-(dibutylamino)ethyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 319.31 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)ethyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 59383781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).