dodecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate

C23H34F3NO3 — CID 91726443

IUPACdodecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate
SMILESCCCCCCCCCCCCOC(=O)CN(C)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H34F3NO3/c1-3-4-5-6-7-8-9-10-11-14-17-30-21(28)18-27(2)22(29)19-15-12-13-16-20(19)23(24,25)26/h12-13,15-16H,3-11,14,17-18H2,1-2H3
InChIKeyJSQFEUZPHYZXFV-UHFFFAOYSA-N
MW429.52 g/mol
LogP6.24
Rot. Bonds14

About dodecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate

dodecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate (PubChem CID 91726443) has the molecular formula C23H34F3NO3 and a molecular weight of 429.52 g/mol. Its IUPAC name is dodecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate.

Molecular Properties

Compound Namedodecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate
PubChem CID91726443
Molecular FormulaC23H34F3NO3
Molecular Weight429.52 g/mol
Exact Mass429.25
IUPAC Namedodecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate
SMILESCCCCCCCCCCCCOC(=O)CN(C)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H34F3NO3/c1-3-4-5-6-7-8-9-10-11-14-17-30-21(28)18-27(2)22(29)19-15-12-13-16-20(19)23(24,25)26/h12-13,15-16H,3-11,14,17-18H2,1-2H3
InChIKeyJSQFEUZPHYZXFV-UHFFFAOYSA-N
XLogP6.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 56.24
H-Bond Donors ≤ 50
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 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate?
The IUPAC name of dodecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate (CID 91726443) is dodecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate.
What is the SMILES notation for dodecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate?
The canonical SMILES for dodecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate is CCCCCCCCCCCCOC(=O)CN(C)C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of dodecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate?
The InChIKey is JSQFEUZPHYZXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3NO3/c1-3-4-5-6-7-8-9-10-11-14-17-30-21(28)18-27(2)22(29)19-15-12-13-16-20(19)23(24,25)26/h12-13,15-16H,3-11,14,17-18H2,1-2H3.
What are the key properties of dodecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate?
dodecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate has a molecular weight of 429.52 g/mol, XLogP of 6.24, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate is sourced from PubChem (CID 91726443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).