2,2,3,3,4,4-hexafluorobutyl 3-(dibutylamino)propanoate

C15H25F6NO2 — CID 88882346

IUPAC2,2,3,3,4,4-hexafluorobutyl 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OCC(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H25F6NO2/c1-3-5-8-22(9-6-4-2)10-7-12(23)24-11-14(18,19)15(20,21)13(16)17/h13H,3-11H2,1-2H3
InChIKeyNKNYRLQXJGVFEO-UHFFFAOYSA-N
MW365.36 g/mol
LogP4.36
Rot. Bonds13

About 2,2,3,3,4,4-hexafluorobutyl 3-(dibutylamino)propanoate

2,2,3,3,4,4-hexafluorobutyl 3-(dibutylamino)propanoate (PubChem CID 88882346) has the molecular formula C15H25F6NO2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluorobutyl 3-(dibutylamino)propanoate.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluorobutyl 3-(dibutylamino)propanoate
PubChem CID88882346
Molecular FormulaC15H25F6NO2
Molecular Weight365.36 g/mol
Exact Mass365.18
IUPAC Name2,2,3,3,4,4-hexafluorobutyl 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OCC(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H25F6NO2/c1-3-5-8-22(9-6-4-2)10-7-12(23)24-11-14(18,19)15(20,21)13(16)17/h13H,3-11H2,1-2H3
InChIKeyNKNYRLQXJGVFEO-UHFFFAOYSA-N
XLogP4.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 54.36
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

1-Aziridinepropionic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester
CID 32246
1-Aziridinepropionic acid, 2,2,3,3-tetrafluoropropyl ester
CID 32217
2,2,3,3,3-Pentafluoropropyl 3-(aziridin-1-yl)propanoate
CID 32218
Ethyl 3-(dibutylamino)propanoate
CID 88373
Ethyl 3-[2-fluoropropyl(methyl)amino]propanoate
CID 44521775
Methyl 3-(diethylamino)-2,3,3-trifluoropropanoate
CID 134893756
beta-Alanine, N-methyl-N-(trifluoroacetyl)-, butyl ester
CID 587829
(Butylazanediyl)bis(ethane-2,1-diyl) bis(2,2,3,3,3-pentafluoropropanoate)
CID 91744928
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl 3-(dibutylamino)propanoate
CID 59012960
2,2,3,3,3-Pentafluoropropyl 3-piperidin-1-ylpropanoate
CID 59012968
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl 3-(dibutylamino)propanoate
CID 59012969
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl 3-(dibutylamino)propanoate
CID 59012972

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluorobutyl 3-(dibutylamino)propanoate?
The IUPAC name of 2,2,3,3,4,4-hexafluorobutyl 3-(dibutylamino)propanoate (CID 88882346) is 2,2,3,3,4,4-hexafluorobutyl 3-(dibutylamino)propanoate.
What is the SMILES notation for 2,2,3,3,4,4-hexafluorobutyl 3-(dibutylamino)propanoate?
The canonical SMILES for 2,2,3,3,4,4-hexafluorobutyl 3-(dibutylamino)propanoate is CCCCN(CCCC)CCC(=O)OCC(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4-hexafluorobutyl 3-(dibutylamino)propanoate?
The InChIKey is NKNYRLQXJGVFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F6NO2/c1-3-5-8-22(9-6-4-2)10-7-12(23)24-11-14(18,19)15(20,21)13(16)17/h13H,3-11H2,1-2H3.
What are the key properties of 2,2,3,3,4,4-hexafluorobutyl 3-(dibutylamino)propanoate?
2,2,3,3,4,4-hexafluorobutyl 3-(dibutylamino)propanoate has a molecular weight of 365.36 g/mol, XLogP of 4.36, 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-hexafluorobutyl 3-(dibutylamino)propanoate is sourced from PubChem (CID 88882346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).