ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate

C14H18F3NO2 — CID 62879401

IUPACethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
SMILESCCOC(=O)C(CCc1ccccc1)NCC(F)(F)F
InChIInChI=1S/C14H18F3NO2/c1-2-20-13(19)12(18-10-14(15,16)17)9-8-11-6-4-3-5-7-11/h3-7,12,18H,2,8-10H2,1H3
InChIKeyGDLTUVDAPSJRNM-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.70
Rot. Bonds7

About ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate

ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate (PubChem CID 62879401) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
PubChem CID62879401
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Nameethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
SMILESCCOC(=O)C(CCc1ccccc1)NCC(F)(F)F
InChIInChI=1S/C14H18F3NO2/c1-2-20-13(19)12(18-10-14(15,16)17)9-8-11-6-4-3-5-7-11/h3-7,12,18H,2,8-10H2,1H3
InChIKeyGDLTUVDAPSJRNM-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 101384304
ethyl 2-(5-aminopentylamino)-4-phenylbutanoate
CID 70340285
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62881288
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
4-phenyl-2-(2,2,2-trifluoroethylamino)butan-1-ol
CID 62881119
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
methyl 2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoate
CID 10544531
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]acetic acid
CID 54410327
(2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 58153722

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate?
The IUPAC name of ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate (CID 62879401) is ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate.
What is the SMILES notation for ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate?
The canonical SMILES for ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate is CCOC(=O)C(CCc1ccccc1)NCC(F)(F)F.
What is the InChIKey of ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate?
The InChIKey is GDLTUVDAPSJRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-2-20-13(19)12(18-10-14(15,16)17)9-8-11-6-4-3-5-7-11/h3-7,12,18H,2,8-10H2,1H3.
What are the key properties of ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate?
ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate has a molecular weight of 289.30 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate is sourced from PubChem (CID 62879401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).