2-(dibutylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate

C15H22F9NO2 — CID 59383800

IUPAC2-(dibutylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
SMILESCCCCN(CCCC)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H22F9NO2/c1-3-5-7-25(8-6-4-2)9-10-27-11(26)12(16,17)13(18,19)14(20,21)15(22,23)24/h3-10H2,1-2H3
InChIKeyATFSUCXXYHYYPU-UHFFFAOYSA-N
MW419.33 g/mol
LogP4.90
Rot. Bonds12

About 2-(dibutylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate

2-(dibutylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate (PubChem CID 59383800) has the molecular formula C15H22F9NO2 and a molecular weight of 419.33 g/mol. Its IUPAC name is 2-(dibutylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate.

Molecular Properties

Compound Name2-(dibutylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
PubChem CID59383800
Molecular FormulaC15H22F9NO2
Molecular Weight419.33 g/mol
Exact Mass419.15
IUPAC Name2-(dibutylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
SMILESCCCCN(CCCC)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H22F9NO2/c1-3-5-7-25(8-6-4-2)9-10-27-11(26)12(16,17)13(18,19)14(20,21)15(22,23)24/h3-10H2,1-2H3
InChIKeyATFSUCXXYHYYPU-UHFFFAOYSA-N
XLogP4.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Valeric acid, 2-diethylaminoethyl ester
CID 14795466
Sarcosine, n-heptafluorobutyryl-, pentyl ester
CID 91737639
2-(Diethylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91698990
(Butylazanediyl)bis(ethane-2,1-diyl) bis(2,2,2-trifluoroacetate)
CID 91717616
Ethyldiethanolamine bis(heptafluorobutyrate)
CID 91741522
(Butylazanediyl)bis(ethane-2,1-diyl) bis(2,2,3,3,4,4,4-heptafluorobutanoate)
CID 91742671
(Butylazanediyl)bis(ethane-2,1-diyl) bis(2,2,3,3,3-pentafluoropropanoate)
CID 91744928
1-Morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5-octafluoropentanoate
CID 58855384
2-Morpholin-4-ylethyl 2,2,3,3,4,4,5,5-octafluoropentanoate
CID 58855414
1-Morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 58855442
2-(Dimethylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 59012998
2-(Diethylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 59013005

Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate?
The IUPAC name of 2-(dibutylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate (CID 59383800) is 2-(dibutylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate.
What is the SMILES notation for 2-(dibutylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate?
The canonical SMILES for 2-(dibutylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate is CCCCN(CCCC)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(dibutylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate?
The InChIKey is ATFSUCXXYHYYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F9NO2/c1-3-5-7-25(8-6-4-2)9-10-27-11(26)12(16,17)13(18,19)14(20,21)15(22,23)24/h3-10H2,1-2H3.
What are the key properties of 2-(dibutylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate?
2-(dibutylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate has a molecular weight of 419.33 g/mol, XLogP of 4.90, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate is sourced from PubChem (CID 59383800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).