2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 3-(dibutylamino)propanoate

C19H24F15NO2 — CID 59012996

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H24F15NO2/c1-3-5-8-35(9-6-4-2)10-7-12(36)37-11-13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h3-11H2,1-2H3
InChIKeyHMSGHNRAWBYBIF-UHFFFAOYSA-N
MW583.38 g/mol
LogP7.20
Rot. Bonds16

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 3-(dibutylamino)propanoate

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 3-(dibutylamino)propanoate (PubChem CID 59012996) has the molecular formula C19H24F15NO2 and a molecular weight of 583.38 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 3-(dibutylamino)propanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 3-(dibutylamino)propanoate
PubChem CID59012996
Molecular FormulaC19H24F15NO2
Molecular Weight583.38 g/mol
Exact Mass583.16
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H24F15NO2/c1-3-5-8-35(9-6-4-2)10-7-12(36)37-11-13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h3-11H2,1-2H3
InChIKeyHMSGHNRAWBYBIF-UHFFFAOYSA-N
XLogP7.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.38
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 3-(dibutylamino)propanoate with MolForge

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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
1-(Dimethylamino)octyl 2,2,2-trifluoroacetate
CID 57108617
8-Piperidin-1-yloctyl 2,2-difluoropropanoate
CID 58341561
12-Pyrrolidin-1-yldodecyl 2,2-difluoropropanoate
CID 58341569
8-Pyrrolidin-1-yloctyl 2,2-difluoropropanoate
CID 58341570
12-Piperidin-1-yldodecyl 2,2-difluoropropanoate
CID 58341581
3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,14,14,14-Henicosafluorotetradecyl 3-morpholin-4-ylpropanoate
CID 58855368
3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-Pentadecafluorodecyl 3-morpholin-4-ylpropanoate
CID 58855407
3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,12-Heptadecafluorododecyl 3-morpholin-4-ylpropanoate
CID 58855489
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl 3-(dibutylamino)propanoate
CID 59012960
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl 3-(dibutylamino)propanoate
CID 59012969

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 3-(dibutylamino)propanoate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 3-(dibutylamino)propanoate (CID 59012996) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 3-(dibutylamino)propanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 3-(dibutylamino)propanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 3-(dibutylamino)propanoate is CCCCN(CCCC)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 3-(dibutylamino)propanoate?
The InChIKey is HMSGHNRAWBYBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F15NO2/c1-3-5-8-35(9-6-4-2)10-7-12(36)37-11-13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h3-11H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 3-(dibutylamino)propanoate?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 3-(dibutylamino)propanoate has a molecular weight of 583.38 g/mol, XLogP of 7.20, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 3-(dibutylamino)propanoate is sourced from PubChem (CID 59012996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).