ethyl (2S)-3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate

C18H18F3NO2 — CID 70875233

IUPACethyl (2S)-3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)[C@H](CNc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO2/c1-2-24-17(23)16(12-22-15-6-4-3-5-7-15)13-8-10-14(11-9-13)18(19,20)21/h3-11,16,22H,2,12H2,1H3/t16-/m1/s1
InChIKeyMCCUBHSXCADUCO-MRXNPFEDSA-N
MW337.34 g/mol
LogP4.46
Rot. Bonds6

About ethyl (2S)-3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate

ethyl (2S)-3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 70875233) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is ethyl (2S)-3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID70875233
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Nameethyl (2S)-3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)[C@H](CNc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO2/c1-2-24-17(23)16(12-22-15-6-4-3-5-7-15)13-8-10-14(11-9-13)18(19,20)21/h3-11,16,22H,2,12H2,1H3/t16-/m1/s1
InChIKeyMCCUBHSXCADUCO-MRXNPFEDSA-N
XLogP4.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (2S)-3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate (CID 70875233) is ethyl (2S)-3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (2S)-3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)[C@H](CNc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (2S)-3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is MCCUBHSXCADUCO-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18F3NO2/c1-2-24-17(23)16(12-22-15-6-4-3-5-7-15)13-8-10-14(11-9-13)18(19,20)21/h3-11,16,22H,2,12H2,1H3/t16-/m1/s1.
What are the key properties of ethyl (2S)-3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate?
ethyl (2S)-3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 337.34 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 70875233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).