ethyl 4,4,4-trifluoro-3-(phenylsulfanylamino)butanoate

C12H14F3NO2S — CID 11087642

IUPACethyl 4,4,4-trifluoro-3-(phenylsulfanylamino)butanoate
SMILESCCOC(=O)CC(NSc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c1-2-18-11(17)8-10(12(13,14)15)16-19-9-6-4-3-5-7-9/h3-7,10,16H,2,8H2,1H3
InChIKeyICRSGGQXYHBEOR-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.17
Rot. Bonds6

About ethyl 4,4,4-trifluoro-3-(phenylsulfanylamino)butanoate

ethyl 4,4,4-trifluoro-3-(phenylsulfanylamino)butanoate (PubChem CID 11087642) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-(phenylsulfanylamino)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-(phenylsulfanylamino)butanoate
PubChem CID11087642
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Nameethyl 4,4,4-trifluoro-3-(phenylsulfanylamino)butanoate
SMILESCCOC(=O)CC(NSc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c1-2-18-11(17)8-10(12(13,14)15)16-19-9-6-4-3-5-7-9/h3-7,10,16H,2,8H2,1H3
InChIKeyICRSGGQXYHBEOR-UHFFFAOYSA-N
XLogP3.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-(phenylsulfanylamino)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-(phenylsulfanylamino)butanoate (CID 11087642) is ethyl 4,4,4-trifluoro-3-(phenylsulfanylamino)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-(phenylsulfanylamino)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-(phenylsulfanylamino)butanoate is CCOC(=O)CC(NSc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-(phenylsulfanylamino)butanoate?
The InChIKey is ICRSGGQXYHBEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-2-18-11(17)8-10(12(13,14)15)16-19-9-6-4-3-5-7-9/h3-7,10,16H,2,8H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-(phenylsulfanylamino)butanoate?
ethyl 4,4,4-trifluoro-3-(phenylsulfanylamino)butanoate has a molecular weight of 293.31 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-(phenylsulfanylamino)butanoate is sourced from PubChem (CID 11087642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).