undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate

C22H31F4NO3 — CID 91737201

IUPACundecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCCCOC(=O)C(C)NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H31F4NO3/c1-3-4-5-6-7-8-9-10-11-12-30-21(29)16(2)27-20(28)17-13-18(22(24,25)26)15-19(23)14-17/h13-16H,3-12H2,1-2H3,(H,27,28)
InChIKeyOWWBAHNFHMLXII-UHFFFAOYSA-N
MW433.49 g/mol
LogP6.04
Rot. Bonds13

About undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate

undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 91737201) has the molecular formula C22H31F4NO3 and a molecular weight of 433.49 g/mol. Its IUPAC name is undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Nameundecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID91737201
Molecular FormulaC22H31F4NO3
Molecular Weight433.49 g/mol
Exact Mass433.22
IUPAC Nameundecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCCCOC(=O)C(C)NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H31F4NO3/c1-3-4-5-6-7-8-9-10-11-12-30-21(29)16(2)27-20(28)17-13-18(22(24,25)26)15-19(23)14-17/h13-16H,3-12H2,1-2H3,(H,27,28)
InChIKeyOWWBAHNFHMLXII-UHFFFAOYSA-N
XLogP6.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.49
LogP ≤ 56.04
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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Related Compounds

tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
CID 20837522
nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate
CID 91698375
octadecyl 3-fluoro-5-(trifluoromethyl)benzoate
CID 91730687
heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate
CID 6424542
heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20837263
heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836854
pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836852
heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 91738163
dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate
CID 20836931
hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate
CID 20837226
3-fluoro-N-[(2R)-4-methylpentan-2-yl]-5-(trifluoromethyl)benzamide;methane
CID 162064632
decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate
CID 102421811

Frequently Asked Questions

What is the IUPAC name of undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate (CID 91737201) is undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate is CCCCCCCCCCCOC(=O)C(C)NC(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is OWWBAHNFHMLXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F4NO3/c1-3-4-5-6-7-8-9-10-11-12-30-21(29)16(2)27-20(28)17-13-18(22(24,25)26)15-19(23)14-17/h13-16H,3-12H2,1-2H3,(H,27,28).
What are the key properties of undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate?
undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 433.49 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 91737201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).