ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]propanoate

C13H16F3NO2 — CID 60703837

IUPACethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]propanoate
SMILESCCOC(=O)CCNCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2/c1-2-19-12(18)7-8-17-9-10-3-5-11(6-4-10)13(14,15)16/h3-6,17H,2,7-9H2,1H3
InChIKeyCPIFPUUVJWHQMS-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.75
Rot. Bonds6

About ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]propanoate

ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]propanoate (PubChem CID 60703837) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]propanoate
PubChem CID60703837
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Nameethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]propanoate
SMILESCCOC(=O)CCNCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2/c1-2-19-12(18)7-8-17-9-10-3-5-11(6-4-10)13(14,15)16/h3-6,17H,2,7-9H2,1H3
InChIKeyCPIFPUUVJWHQMS-UHFFFAOYSA-N
XLogP2.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.75
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 ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]propanoate?
The IUPAC name of ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]propanoate (CID 60703837) is ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]propanoate?
The canonical SMILES for ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]propanoate is CCOC(=O)CCNCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]propanoate?
The InChIKey is CPIFPUUVJWHQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-2-19-12(18)7-8-17-9-10-3-5-11(6-4-10)13(14,15)16/h3-6,17H,2,7-9H2,1H3.
What are the key properties of ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]propanoate?
ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]propanoate has a molecular weight of 275.27 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]propanoate is sourced from PubChem (CID 60703837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).