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

C18H24F13NO2 — CID 59012960

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 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)F
InChIInChI=1S/C18H24F13NO2/c1-3-5-8-32(9-6-4-2)10-7-12(33)34-11-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h3-11H2,1-2H3
InChIKeyLGTGNWWQPVGAQD-UHFFFAOYSA-N
MW533.37 g/mol
LogP6.56
Rot. Bonds15

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

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-(dibutylamino)propanoate (PubChem CID 59012960) has the molecular formula C18H24F13NO2 and a molecular weight of 533.37 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-(dibutylamino)propanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-(dibutylamino)propanoate
PubChem CID59012960
Molecular FormulaC18H24F13NO2
Molecular Weight533.37 g/mol
Exact Mass533.16
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 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)F
InChIInChI=1S/C18H24F13NO2/c1-3-5-8-32(9-6-4-2)10-7-12(33)34-11-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h3-11H2,1-2H3
InChIKeyLGTGNWWQPVGAQD-UHFFFAOYSA-N
XLogP6.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.37
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 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
8-Piperidin-1-yloctyl 2,2-difluoropropanoate
CID 58341561
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
2,2,3,3,4,4,5,5-Octafluoropentyl 3-(dibutylamino)propanoate
CID 59012976
2,2,3,3,4,4,5,5,6,6,7,7,8,8-Tetradecafluorooctyl 3-(dibutylamino)propanoate
CID 59012980
2,2,3,3,4,4,4-Heptafluorobutyl 3-(dibutylamino)propanoate
CID 59012981
2,2,3,3,4,4,5,5,6,6-Decafluorohexyl 3-(dibutylamino)propanoate
CID 59012995
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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-(dibutylamino)propanoate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-(dibutylamino)propanoate (CID 59012960) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-(dibutylamino)propanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-(dibutylamino)propanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 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)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-(dibutylamino)propanoate?
The InChIKey is LGTGNWWQPVGAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F13NO2/c1-3-5-8-32(9-6-4-2)10-7-12(33)34-11-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h3-11H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-(dibutylamino)propanoate?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-(dibutylamino)propanoate has a molecular weight of 533.37 g/mol, XLogP of 6.56, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 3-(dibutylamino)propanoate is sourced from PubChem (CID 59012960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).