2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(dibutylamino)propanoate

C16H24F9NO2 — CID 59013015

IUPAC2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H24F9NO2/c1-3-5-8-26(9-6-4-2)10-7-12(27)28-11-13(17,18)14(19,20)15(21,22)16(23,24)25/h3-11H2,1-2H3
InChIKeySQVLVYDZZKOKEW-UHFFFAOYSA-N
MW433.36 g/mol
LogP5.29
Rot. Bonds13

About 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(dibutylamino)propanoate

2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(dibutylamino)propanoate (PubChem CID 59013015) has the molecular formula C16H24F9NO2 and a molecular weight of 433.36 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(dibutylamino)propanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(dibutylamino)propanoate
PubChem CID59013015
Molecular FormulaC16H24F9NO2
Molecular Weight433.36 g/mol
Exact Mass433.17
IUPAC Name2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H24F9NO2/c1-3-5-8-26(9-6-4-2)10-7-12(27)28-11-13(17,18)14(19,20)15(21,22)16(23,24)25/h3-11H2,1-2H3
InChIKeySQVLVYDZZKOKEW-UHFFFAOYSA-N
XLogP5.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.36
LogP ≤ 55.29
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 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(dibutylamino)propanoate?
The IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(dibutylamino)propanoate (CID 59013015) is 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(dibutylamino)propanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(dibutylamino)propanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(dibutylamino)propanoate is CCCCN(CCCC)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(dibutylamino)propanoate?
The InChIKey is SQVLVYDZZKOKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F9NO2/c1-3-5-8-26(9-6-4-2)10-7-12(27)28-11-13(17,18)14(19,20)15(21,22)16(23,24)25/h3-11H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(dibutylamino)propanoate?
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(dibutylamino)propanoate has a molecular weight of 433.36 g/mol, XLogP of 5.29, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(dibutylamino)propanoate is sourced from PubChem (CID 59013015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).