methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate

C17H16F3NO2 — CID 162417638

IUPACmethyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO2/c1-23-16(22)15(10-12-6-3-2-4-7-12)21-14-9-5-8-13(11-14)17(18,19)20/h2-9,11,15,21H,10H2,1H3/t15-/m0/s1
InChIKeyQEXBFEZHVNEGGO-HNNXBMFYSA-N
MW323.31 g/mol
LogP3.90
Rot. Bonds5

About methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate

methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate (PubChem CID 162417638) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate
PubChem CID162417638
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Namemethyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO2/c1-23-16(22)15(10-12-6-3-2-4-7-12)21-14-9-5-8-13(11-14)17(18,19)20/h2-9,11,15,21H,10H2,1H3/t15-/m0/s1
InChIKeyQEXBFEZHVNEGGO-HNNXBMFYSA-N
XLogP3.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 43405710
methyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid
CID 159507354
methyl (2S)-3-phenyl-2-(2-tritylhydrazinyl)propanoate
CID 142662047
(2S)-2-[3-(trifluoromethyl)anilino]pentanamide
CID 91617003
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
2-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 91572023
methyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60637965
methyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate
CID 22856704
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
(2S)-5-amino-2-[3-(trifluoromethyl)anilino]pentanamide
CID 66859861

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate (CID 162417638) is methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate is COC(=O)[C@H](Cc1ccccc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate?
The InChIKey is QEXBFEZHVNEGGO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16F3NO2/c1-23-16(22)15(10-12-6-3-2-4-7-12)21-14-9-5-8-13(11-14)17(18,19)20/h2-9,11,15,21H,10H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate?
methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate has a molecular weight of 323.31 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 162417638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).