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

C20H28F3NO3 — CID 91726421

IUPACnonyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H28F3NO3/c1-2-3-4-5-6-7-8-14-27-18(25)12-13-24-19(26)16-10-9-11-17(15-16)20(21,22)23/h9-11,15H,2-8,12-14H2,1H3,(H,24,26)
InChIKeyAWBYTQJZYZZDCU-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.12
Rot. Bonds12

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

nonyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 91726421) has the molecular formula C20H28F3NO3 and a molecular weight of 387.44 g/mol. Its IUPAC name is nonyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namenonyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID91726421
Molecular FormulaC20H28F3NO3
Molecular Weight387.44 g/mol
Exact Mass387.20
IUPAC Namenonyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H28F3NO3/c1-2-3-4-5-6-7-8-14-27-18(25)12-13-24-19(26)16-10-9-11-17(15-16)20(21,22)23/h9-11,15H,2-8,12-14H2,1H3,(H,24,26)
InChIKeyAWBYTQJZYZZDCU-UHFFFAOYSA-N
XLogP5.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.12
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 nonyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of nonyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate (CID 91726421) is nonyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for nonyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for nonyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate is CCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of nonyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is AWBYTQJZYZZDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3NO3/c1-2-3-4-5-6-7-8-14-27-18(25)12-13-24-19(26)16-10-9-11-17(15-16)20(21,22)23/h9-11,15H,2-8,12-14H2,1H3,(H,24,26).
What are the key properties of nonyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
nonyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 387.44 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 91726421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).