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

C15H24F7NO2 — CID 59012981

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H24F7NO2/c1-3-5-8-23(9-6-4-2)10-7-12(24)25-11-13(16,17)14(18,19)15(20,21)22/h3-11H2,1-2H3
InChIKeyCSHRYEZZASUCRO-UHFFFAOYSA-N
MW383.35 g/mol
LogP4.65
Rot. Bonds12

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

2,2,3,3,4,4,4-heptafluorobutyl 3-(dibutylamino)propanoate (PubChem CID 59012981) has the molecular formula C15H24F7NO2 and a molecular weight of 383.35 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 3-(dibutylamino)propanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 3-(dibutylamino)propanoate
PubChem CID59012981
Molecular FormulaC15H24F7NO2
Molecular Weight383.35 g/mol
Exact Mass383.17
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H24F7NO2/c1-3-5-8-23(9-6-4-2)10-7-12(24)25-11-13(16,17)14(18,19)15(20,21)22/h3-11H2,1-2H3
InChIKeyCSHRYEZZASUCRO-UHFFFAOYSA-N
XLogP4.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 3-(dibutylamino)propanoate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 3-(dibutylamino)propanoate (CID 59012981) is 2,2,3,3,4,4,4-heptafluorobutyl 3-(dibutylamino)propanoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 3-(dibutylamino)propanoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 3-(dibutylamino)propanoate is CCCCN(CCCC)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 3-(dibutylamino)propanoate?
The InChIKey is CSHRYEZZASUCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F7NO2/c1-3-5-8-23(9-6-4-2)10-7-12(24)25-11-13(16,17)14(18,19)15(20,21)22/h3-11H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 3-(dibutylamino)propanoate?
2,2,3,3,4,4,4-heptafluorobutyl 3-(dibutylamino)propanoate has a molecular weight of 383.35 g/mol, XLogP of 4.65, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 3-(dibutylamino)propanoate is sourced from PubChem (CID 59012981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).