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

C22H32F3NO3 — CID 91726442

IUPACundecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate
SMILESCCCCCCCCCCCOC(=O)CN(C)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H32F3NO3/c1-3-4-5-6-7-8-9-10-13-16-29-20(27)17-26(2)21(28)18-14-11-12-15-19(18)22(23,24)25/h11-12,14-15H,3-10,13,16-17H2,1-2H3
InChIKeyLQYLEUYXNCTMBH-UHFFFAOYSA-N
MW415.50 g/mol
LogP5.85
Rot. Bonds13

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

undecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate (PubChem CID 91726442) has the molecular formula C22H32F3NO3 and a molecular weight of 415.50 g/mol. Its IUPAC name is undecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate.

Molecular Properties

Compound Nameundecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate
PubChem CID91726442
Molecular FormulaC22H32F3NO3
Molecular Weight415.50 g/mol
Exact Mass415.23
IUPAC Nameundecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate
SMILESCCCCCCCCCCCOC(=O)CN(C)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H32F3NO3/c1-3-4-5-6-7-8-9-10-13-16-29-20(27)17-26(2)21(28)18-14-11-12-15-19(18)22(23,24)25/h11-12,14-15H,3-10,13,16-17H2,1-2H3
InChIKeyLQYLEUYXNCTMBH-UHFFFAOYSA-N
XLogP5.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 55.85
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 undecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate?
The IUPAC name of undecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate (CID 91726442) is undecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate.
What is the SMILES notation for undecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate?
The canonical SMILES for undecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate is CCCCCCCCCCCOC(=O)CN(C)C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of undecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate?
The InChIKey is LQYLEUYXNCTMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3NO3/c1-3-4-5-6-7-8-9-10-13-16-29-20(27)17-26(2)21(28)18-14-11-12-15-19(18)22(23,24)25/h11-12,14-15H,3-10,13,16-17H2,1-2H3.
What are the key properties of undecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate?
undecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate has a molecular weight of 415.50 g/mol, XLogP of 5.85, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate is sourced from PubChem (CID 91726442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).