ethyl 3-(4-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate

C20H22F3NO2 — CID 3499780

IUPACethyl 3-(4-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate
SMILESCCOC(=O)CC(NCc1ccccc1C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C20H22F3NO2/c1-3-26-19(25)12-18(15-10-8-14(2)9-11-15)24-13-16-6-4-5-7-17(16)20(21,22)23/h4-11,18,24H,3,12-13H2,1-2H3
InChIKeyBJFCVZITPKOYFQ-UHFFFAOYSA-N
MW365.40 g/mol
LogP4.80
Rot. Bonds7

About ethyl 3-(4-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate

ethyl 3-(4-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate (PubChem CID 3499780) has the molecular formula C20H22F3NO2 and a molecular weight of 365.40 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate
PubChem CID3499780
Molecular FormulaC20H22F3NO2
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Nameethyl 3-(4-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate
SMILESCCOC(=O)CC(NCc1ccccc1C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C20H22F3NO2/c1-3-26-19(25)12-18(15-10-8-14(2)9-11-15)24-13-16-6-4-5-7-17(16)20(21,22)23/h4-11,18,24H,3,12-13H2,1-2H3
InChIKeyBJFCVZITPKOYFQ-UHFFFAOYSA-N
XLogP4.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate?
The IUPAC name of ethyl 3-(4-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate (CID 3499780) is ethyl 3-(4-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate is CCOC(=O)CC(NCc1ccccc1C(F)(F)F)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate?
The InChIKey is BJFCVZITPKOYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO2/c1-3-26-19(25)12-18(15-10-8-14(2)9-11-15)24-13-16-6-4-5-7-17(16)20(21,22)23/h4-11,18,24H,3,12-13H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate?
ethyl 3-(4-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate has a molecular weight of 365.40 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate is sourced from PubChem (CID 3499780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).