dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate

C14H14F3NO4S — CID 168566846

IUPACdimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(F)(F)F)ccc1SC)C(=O)OC
InChIInChI=1S/C14H14F3NO4S/c1-21-12(19)7-10(13(20)22-2)18-9-6-8(14(15,16)17)4-5-11(9)23-3/h4-7,18H,1-3H3/b10-7+
InChIKeyFHZHHZULKXZMMI-JXMROGBWSA-N
MW349.33 g/mol
LogP3.07
Rot. Bonds5

About dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate

dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate (PubChem CID 168566846) has the molecular formula C14H14F3NO4S and a molecular weight of 349.33 g/mol. Its IUPAC name is dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate
PubChem CID168566846
Molecular FormulaC14H14F3NO4S
Molecular Weight349.33 g/mol
Exact Mass349.06
IUPAC Namedimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(F)(F)F)ccc1SC)C(=O)OC
InChIInChI=1S/C14H14F3NO4S/c1-21-12(19)7-10(13(20)22-2)18-9-6-8(14(15,16)17)4-5-11(9)23-3/h4-7,18H,1-3H3/b10-7+
InChIKeyFHZHHZULKXZMMI-JXMROGBWSA-N
XLogP3.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567432
dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567392
dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
CID 51402174
dimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567052
dimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567833
dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567278
dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate
CID 168567536
dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate
CID 168568026
dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168570240
dimethyl (E)-2-[3-iodo-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567027
dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate
CID 168566431
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate (CID 168566846) is dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(C(F)(F)F)ccc1SC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate?
The InChIKey is FHZHHZULKXZMMI-JXMROGBWSA-N. The full InChI is InChI=1S/C14H14F3NO4S/c1-21-12(19)7-10(13(20)22-2)18-9-6-8(14(15,16)17)4-5-11(9)23-3/h4-7,18H,1-3H3/b10-7+.
What are the key properties of dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate?
dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate has a molecular weight of 349.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate is sourced from PubChem (CID 168566846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).