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

C17H22F3NO3 — CID 91726367

IUPAChexyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO3/c1-2-3-4-5-11-24-15(22)9-10-21-16(23)13-7-6-8-14(12-13)17(18,19)20/h6-8,12H,2-5,9-11H2,1H3,(H,21,23)
InChIKeyTYUNJHLHZXEUIK-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.95
Rot. Bonds9

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

hexyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 91726367) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is hexyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namehexyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID91726367
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Namehexyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO3/c1-2-3-4-5-11-24-15(22)9-10-21-16(23)13-7-6-8-14(12-13)17(18,19)20/h6-8,12H,2-5,9-11H2,1H3,(H,21,23)
InChIKeyTYUNJHLHZXEUIK-UHFFFAOYSA-N
XLogP3.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.95
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 hexyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of hexyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate (CID 91726367) is hexyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for hexyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for hexyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate is CCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of hexyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is TYUNJHLHZXEUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-2-3-4-5-11-24-15(22)9-10-21-16(23)13-7-6-8-14(12-13)17(18,19)20/h6-8,12H,2-5,9-11H2,1H3,(H,21,23).
What are the key properties of hexyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
hexyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 345.36 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 91726367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).