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

C19H26F13NO2 — CID 5463772

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H26F13NO2/c1-3-5-9-33(10-6-4-2)11-7-13(34)35-12-8-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h3-12H2,1-2H3
InChIKeyPVWBDQDATFFARD-UHFFFAOYSA-N
MW547.40 g/mol
LogP6.95
Rot. Bonds16

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

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(dibutylamino)propanoate (PubChem CID 5463772) has the molecular formula C19H26F13NO2 and a molecular weight of 547.40 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(dibutylamino)propanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(dibutylamino)propanoate
PubChem CID5463772
Molecular FormulaC19H26F13NO2
Molecular Weight547.40 g/mol
Exact Mass547.18
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H26F13NO2/c1-3-5-9-33(10-6-4-2)11-7-13(34)35-12-8-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h3-12H2,1-2H3
InChIKeyPVWBDQDATFFARD-UHFFFAOYSA-N
XLogP6.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.40
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl 3-(dibutylamino)propanoate
CID 59012972

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(dibutylamino)propanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(dibutylamino)propanoate (CID 5463772) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(dibutylamino)propanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(dibutylamino)propanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(dibutylamino)propanoate is CCCCN(CCCC)CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(dibutylamino)propanoate?
The InChIKey is PVWBDQDATFFARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F13NO2/c1-3-5-9-33(10-6-4-2)11-7-13(34)35-12-8-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h3-12H2,1-2H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(dibutylamino)propanoate?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(dibutylamino)propanoate has a molecular weight of 547.40 g/mol, XLogP of 6.95, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(dibutylamino)propanoate is sourced from PubChem (CID 5463772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).