dodecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate

C23H34F3NO3 — CID 91726503

IUPACdodecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H34F3NO3/c1-2-3-4-5-6-7-8-9-10-11-17-30-21(28)15-16-27-22(29)19-13-12-14-20(18-19)23(24,25)26/h12-14,18H,2-11,15-17H2,1H3,(H,27,29)
InChIKeyIFQPWUYPEWAEOW-UHFFFAOYSA-N
MW429.52 g/mol
LogP6.29
Rot. Bonds15

About dodecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate

dodecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 91726503) has the molecular formula C23H34F3NO3 and a molecular weight of 429.52 g/mol. Its IUPAC name is dodecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namedodecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID91726503
Molecular FormulaC23H34F3NO3
Molecular Weight429.52 g/mol
Exact Mass429.25
IUPAC Namedodecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H34F3NO3/c1-2-3-4-5-6-7-8-9-10-11-17-30-21(28)15-16-27-22(29)19-13-12-14-20(18-19)23(24,25)26/h12-14,18H,2-11,15-17H2,1H3,(H,27,29)
InChIKeyIFQPWUYPEWAEOW-UHFFFAOYSA-N
XLogP6.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of dodecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate (CID 91726503) is dodecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for dodecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for dodecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate is CCCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of dodecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is IFQPWUYPEWAEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3NO3/c1-2-3-4-5-6-7-8-9-10-11-17-30-21(28)15-16-27-22(29)19-13-12-14-20(18-19)23(24,25)26/h12-14,18H,2-11,15-17H2,1H3,(H,27,29).
What are the key properties of dodecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
dodecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 429.52 g/mol, XLogP of 6.29, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 91726503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).