(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-(dibutylamino)propanoate

C20H30F11NO2 — CID 59204018

IUPAC(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OC(C(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H30F11NO2/c1-5-7-10-32(11-8-6-2)12-9-14(33)34-15(13(3)4)16(21,22)17(23,24)18(25,26)19(27,28)20(29,30)31/h13,15H,5-12H2,1-4H3
InChIKeyQQYTVVJOYYWHET-UHFFFAOYSA-N
MW525.44 g/mol
LogP6.95
Rot. Bonds15

About (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-(dibutylamino)propanoate

(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-(dibutylamino)propanoate (PubChem CID 59204018) has the molecular formula C20H30F11NO2 and a molecular weight of 525.44 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-(dibutylamino)propanoate.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-(dibutylamino)propanoate
PubChem CID59204018
Molecular FormulaC20H30F11NO2
Molecular Weight525.44 g/mol
Exact Mass525.21
IUPAC Name(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OC(C(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H30F11NO2/c1-5-7-10-32(11-8-6-2)12-9-14(33)34-15(13(3)4)16(21,22)17(23,24)18(25,26)19(27,28)20(29,30)31/h13,15H,5-12H2,1-4H3
InChIKeyQQYTVVJOYYWHET-UHFFFAOYSA-N
XLogP6.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.44
LogP ≤ 56.95
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

N,N-Dibutyl-beta-alanine 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester
CID 5463772
3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluorooctan-3-yl 3-(dibutylamino)propanoate
CID 21287096
2,2,3,3,4,4,5,5,6,6,7,7,8,8-Tetradecafluorooctyl 3-(dibutylamino)propanoate
CID 59012980
(4,4,5,5,6,6,7,7,8,8,8-Undecafluoro-2-methyloctan-3-yl) 3-morpholin-4-ylpropanoate
CID 59012988
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 3-(dibutylamino)propanoate
CID 59012996
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl 3-(dibutylamino)propanoate
CID 59013000
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl 3-(dibutylamino)propanoate
CID 59013007
(1,1,1,2,2-Pentafluoro-4-methylpentan-3-yl) 3-(dibutylamino)propanoate
CID 59203994
(4,4,5,5,6,6,7,7,8,8,8-Undecafluoro-2-methyloctan-3-yl) 3-piperidin-1-ylpropanoate
CID 59204038
(4,4,5,5,6,6,6-Heptafluoro-2-methylhexan-3-yl) 3-(dibutylamino)propanoate
CID 59204115
2,9-Dimethyldecan-5-yl 3-(dimethylamino)propanoate
CID 89381853

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-(dibutylamino)propanoate?
The IUPAC name of (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-(dibutylamino)propanoate (CID 59204018) is (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-(dibutylamino)propanoate.
What is the SMILES notation for (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-(dibutylamino)propanoate?
The canonical SMILES for (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-(dibutylamino)propanoate is CCCCN(CCCC)CCC(=O)OC(C(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-(dibutylamino)propanoate?
The InChIKey is QQYTVVJOYYWHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F11NO2/c1-5-7-10-32(11-8-6-2)12-9-14(33)34-15(13(3)4)16(21,22)17(23,24)18(25,26)19(27,28)20(29,30)31/h13,15H,5-12H2,1-4H3.
What are the key properties of (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-(dibutylamino)propanoate?
(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-(dibutylamino)propanoate has a molecular weight of 525.44 g/mol, XLogP of 6.95, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-(dibutylamino)propanoate is sourced from PubChem (CID 59204018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).