dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate

C14H12F5NO4 — CID 168567536

IUPACdimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1C(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C14H12F5NO4/c1-23-11(21)7-10(12(22)24-2)20-9-6-4-3-5-8(9)13(15,16)14(17,18)19/h3-7,20H,1-2H3/b10-7+
InChIKeyJVXPVACYFGLMEO-JXMROGBWSA-N
MW353.24 g/mol
LogP2.98
Rot. Bonds5

About dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate

dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate (PubChem CID 168567536) has the molecular formula C14H12F5NO4 and a molecular weight of 353.24 g/mol. Its IUPAC name is dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate
PubChem CID168567536
Molecular FormulaC14H12F5NO4
Molecular Weight353.24 g/mol
Exact Mass353.07
IUPAC Namedimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1C(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C14H12F5NO4/c1-23-11(21)7-10(12(22)24-2)20-9-6-4-3-5-8(9)13(15,16)14(17,18)19/h3-7,20H,1-2H3/b10-7+
InChIKeyJVXPVACYFGLMEO-JXMROGBWSA-N
XLogP2.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate
CID 168570314
dimethyl (E)-2-(2-sulfamoylanilino)but-2-enedioate
CID 13001549
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
dimethyl (E)-2-[2-(methoxymethoxy)anilino]but-2-enedioate
CID 168570585
dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate
CID 168568026
dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate
CID 168565889
methyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate
CID 68542653
dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168566846
dimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate
CID 168566366
dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168568395

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate (CID 168567536) is dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccccc1C(F)(F)C(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate?
The InChIKey is JVXPVACYFGLMEO-JXMROGBWSA-N. The full InChI is InChI=1S/C14H12F5NO4/c1-23-11(21)7-10(12(22)24-2)20-9-6-4-3-5-8(9)13(15,16)14(17,18)19/h3-7,20H,1-2H3/b10-7+.
What are the key properties of dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate?
dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate has a molecular weight of 353.24 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate is sourced from PubChem (CID 168567536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).