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

C25H38F3NO3 — CID 91726444

IUPACtetradecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate
SMILESCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H38F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-32-23(30)20-29(2)24(31)21-17-14-15-18-22(21)25(26,27)28/h14-15,17-18H,3-13,16,19-20H2,1-2H3
InChIKeyILZAMXCFJAJNMX-UHFFFAOYSA-N
MW457.58 g/mol
LogP7.02
Rot. Bonds16

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

tetradecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate (PubChem CID 91726444) has the molecular formula C25H38F3NO3 and a molecular weight of 457.58 g/mol. Its IUPAC name is tetradecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate.

Molecular Properties

Compound Nametetradecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate
PubChem CID91726444
Molecular FormulaC25H38F3NO3
Molecular Weight457.58 g/mol
Exact Mass457.28
IUPAC Nametetradecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate
SMILESCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H38F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-32-23(30)20-29(2)24(31)21-17-14-15-18-22(21)25(26,27)28/h14-15,17-18H,3-13,16,19-20H2,1-2H3
InChIKeyILZAMXCFJAJNMX-UHFFFAOYSA-N
XLogP7.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 57.02
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 tetradecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate?
The IUPAC name of tetradecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate (CID 91726444) is tetradecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate.
What is the SMILES notation for tetradecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate?
The canonical SMILES for tetradecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate is CCCCCCCCCCCCCCOC(=O)CN(C)C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of tetradecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate?
The InChIKey is ILZAMXCFJAJNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-32-23(30)20-29(2)24(31)21-17-14-15-18-22(21)25(26,27)28/h14-15,17-18H,3-13,16,19-20H2,1-2H3.
What are the key properties of tetradecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate?
tetradecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate has a molecular weight of 457.58 g/mol, XLogP of 7.02, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate is sourced from PubChem (CID 91726444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).