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

C19H20F3NO2 — CID 57166420

IUPACethyl 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H20F3NO2/c1-2-25-18(24)11-8-14-6-9-17(10-7-14)23-13-15-4-3-5-16(12-15)19(20,21)22/h3-7,9-10,12,23H,2,8,11,13H2,1H3
InChIKeyOEFTXCIXVPNWRG-UHFFFAOYSA-N
MW351.37 g/mol
LogP4.81
Rot. Bonds7

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

ethyl 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoate (PubChem CID 57166420) has the molecular formula C19H20F3NO2 and a molecular weight of 351.37 g/mol. Its IUPAC name is ethyl 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoate
PubChem CID57166420
Molecular FormulaC19H20F3NO2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Nameethyl 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H20F3NO2/c1-2-25-18(24)11-8-14-6-9-17(10-7-14)23-13-15-4-3-5-16(12-15)19(20,21)22/h3-7,9-10,12,23H,2,8,11,13H2,1H3
InChIKeyOEFTXCIXVPNWRG-UHFFFAOYSA-N
XLogP4.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoate (CID 57166420) is ethyl 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoate is CCOC(=O)CCc1ccc(NCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of ethyl 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoate?
The InChIKey is OEFTXCIXVPNWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2/c1-2-25-18(24)11-8-14-6-9-17(10-7-14)23-13-15-4-3-5-16(12-15)19(20,21)22/h3-7,9-10,12,23H,2,8,11,13H2,1H3.
What are the key properties of ethyl 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoate?
ethyl 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoate has a molecular weight of 351.37 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoate is sourced from PubChem (CID 57166420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).