2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 3-(dibutylamino)propanoate

C20H25F16NO2 — CID 59013007

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 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)C(F)F
InChIInChI=1S/C20H25F16NO2/c1-3-5-8-37(9-6-4-2)10-7-12(38)39-11-14(23,24)16(27,28)18(31,32)20(35,36)19(33,34)17(29,30)15(25,26)13(21)22/h13H,3-11H2,1-2H3
InChIKeyPBSSZLYLYAXHRY-UHFFFAOYSA-N
MW615.39 g/mol
LogP7.53
Rot. Bonds18

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 3-(dibutylamino)propanoate

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 3-(dibutylamino)propanoate (PubChem CID 59013007) has the molecular formula C20H25F16NO2 and a molecular weight of 615.39 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 3-(dibutylamino)propanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 3-(dibutylamino)propanoate
PubChem CID59013007
Molecular FormulaC20H25F16NO2
Molecular Weight615.39 g/mol
Exact Mass615.16
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 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)C(F)F
InChIInChI=1S/C20H25F16NO2/c1-3-5-8-37(9-6-4-2)10-7-12(38)39-11-14(23,24)16(27,28)18(31,32)20(35,36)19(33,34)17(29,30)15(25,26)13(21)22/h13H,3-11H2,1-2H3
InChIKeyPBSSZLYLYAXHRY-UHFFFAOYSA-N
XLogP7.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.39
LogP ≤ 57.53
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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 3-(dibutylamino)propanoate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 3-(dibutylamino)propanoate (CID 59013007) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 3-(dibutylamino)propanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 3-(dibutylamino)propanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 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)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 3-(dibutylamino)propanoate?
The InChIKey is PBSSZLYLYAXHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F16NO2/c1-3-5-8-37(9-6-4-2)10-7-12(38)39-11-14(23,24)16(27,28)18(31,32)20(35,36)19(33,34)17(29,30)15(25,26)13(21)22/h13H,3-11H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 3-(dibutylamino)propanoate?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 3-(dibutylamino)propanoate has a molecular weight of 615.39 g/mol, XLogP of 7.53, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 3-(dibutylamino)propanoate is sourced from PubChem (CID 59013007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).