ethyl 2-[[3,4-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]acetate

C14H15F6NO4S — CID 15118110

IUPACethyl 2-[[3,4-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F6NO4S/c1-3-25-12(22)7-21(2)26(23,24)8-9-4-5-10(13(15,16)17)11(6-9)14(18,19)20/h4-6H,3,7-8H2,1-2H3
InChIKeyGCYBWJTUHCXXOF-UHFFFAOYSA-N
MW407.33 g/mol
LogP3.05
Rot. Bonds6

About ethyl 2-[[3,4-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]acetate

ethyl 2-[[3,4-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]acetate (PubChem CID 15118110) has the molecular formula C14H15F6NO4S and a molecular weight of 407.33 g/mol. Its IUPAC name is ethyl 2-[[3,4-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3,4-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]acetate
PubChem CID15118110
Molecular FormulaC14H15F6NO4S
Molecular Weight407.33 g/mol
Exact Mass407.06
IUPAC Nameethyl 2-[[3,4-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F6NO4S/c1-3-25-12(22)7-21(2)26(23,24)8-9-4-5-10(13(15,16)17)11(6-9)14(18,19)20/h4-6H,3,7-8H2,1-2H3
InChIKeyGCYBWJTUHCXXOF-UHFFFAOYSA-N
XLogP3.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3,4-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]acetate?
The IUPAC name of ethyl 2-[[3,4-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]acetate (CID 15118110) is ethyl 2-[[3,4-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[3,4-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[[3,4-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]acetate is CCOC(=O)CN(C)S(=O)(=O)Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[[3,4-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]acetate?
The InChIKey is GCYBWJTUHCXXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F6NO4S/c1-3-25-12(22)7-21(2)26(23,24)8-9-4-5-10(13(15,16)17)11(6-9)14(18,19)20/h4-6H,3,7-8H2,1-2H3.
What are the key properties of ethyl 2-[[3,4-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]acetate?
ethyl 2-[[3,4-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]acetate has a molecular weight of 407.33 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3,4-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]acetate is sourced from PubChem (CID 15118110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).