3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctan-3-yl 3-(dibutylamino)propanoate

C19H27F12NO2 — CID 21287096

IUPAC3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctan-3-yl 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OC(F)(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H27F12NO2/c1-4-7-10-32(11-8-5-2)12-9-13(33)34-14(20,6-3)15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)31/h4-12H2,1-3H3
InChIKeyFNOHRKCHHUHNHV-UHFFFAOYSA-N
MW529.41 g/mol
LogP7.00
Rot. Bonds15

About 3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctan-3-yl 3-(dibutylamino)propanoate

3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctan-3-yl 3-(dibutylamino)propanoate (PubChem CID 21287096) has the molecular formula C19H27F12NO2 and a molecular weight of 529.41 g/mol. Its IUPAC name is 3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctan-3-yl 3-(dibutylamino)propanoate.

Molecular Properties

Compound Name3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctan-3-yl 3-(dibutylamino)propanoate
PubChem CID21287096
Molecular FormulaC19H27F12NO2
Molecular Weight529.41 g/mol
Exact Mass529.19
IUPAC Name3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctan-3-yl 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OC(F)(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H27F12NO2/c1-4-7-10-32(11-8-5-2)12-9-13(33)34-14(20,6-3)15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)31/h4-12H2,1-3H3
InChIKeyFNOHRKCHHUHNHV-UHFFFAOYSA-N
XLogP7.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.41
LogP ≤ 57.00
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 3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctan-3-yl 3-(dibutylamino)propanoate?
The IUPAC name of 3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctan-3-yl 3-(dibutylamino)propanoate (CID 21287096) is 3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctan-3-yl 3-(dibutylamino)propanoate.
What is the SMILES notation for 3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctan-3-yl 3-(dibutylamino)propanoate?
The canonical SMILES for 3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctan-3-yl 3-(dibutylamino)propanoate is CCCCN(CCCC)CCC(=O)OC(F)(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctan-3-yl 3-(dibutylamino)propanoate?
The InChIKey is FNOHRKCHHUHNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F12NO2/c1-4-7-10-32(11-8-5-2)12-9-13(33)34-14(20,6-3)15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)31/h4-12H2,1-3H3.
What are the key properties of 3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctan-3-yl 3-(dibutylamino)propanoate?
3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctan-3-yl 3-(dibutylamino)propanoate has a molecular weight of 529.41 g/mol, XLogP of 7.00, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctan-3-yl 3-(dibutylamino)propanoate is sourced from PubChem (CID 21287096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).