ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate

C12H14F3NO4S — CID 61498768

IUPACethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate
SMILESCCOC(=O)C(C)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO4S/c1-3-20-11(17)8(2)16-9-4-6-10(7-5-9)21(18,19)12(13,14)15/h4-8,16H,3H2,1-2H3
InChIKeyLWRHVHCXITXBOQ-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.34
Rot. Bonds5

About ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate

ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate (PubChem CID 61498768) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate
PubChem CID61498768
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Nameethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate
SMILESCCOC(=O)C(C)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO4S/c1-3-20-11(17)8(2)16-9-4-6-10(7-5-9)21(18,19)12(13,14)15/h4-8,16H,3H2,1-2H3
InChIKeyLWRHVHCXITXBOQ-UHFFFAOYSA-N
XLogP2.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(ethylsulfamoyl)anilino]propanoate
CID 61499285
N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline
CID 63541039
ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate
CID 86652692
ethyl 2-(4-acetylanilino)propanoate
CID 62004850
3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butanamide
CID 71846750
3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol
CID 79247376
ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate
CID 64853962
4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol
CID 61247174
ethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate
CID 95628149
ethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate
CID 104571409
ethyl 2-(3-amino-4-sulfamoylanilino)propanoate
CID 79466894
ethyl 2-[2-(trifluoromethyl)anilino]propanoate
CID 55031551

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate?
The IUPAC name of ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate (CID 61498768) is ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate.
What is the SMILES notation for ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate?
The canonical SMILES for ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate is CCOC(=O)C(C)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate?
The InChIKey is LWRHVHCXITXBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-3-20-11(17)8(2)16-9-4-6-10(7-5-9)21(18,19)12(13,14)15/h4-8,16H,3H2,1-2H3.
What are the key properties of ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate?
ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate has a molecular weight of 325.31 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate is sourced from PubChem (CID 61498768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).