methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate

C13H15F2NO2 — CID 103242673

IUPACmethyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate
SMILESCC/C(=C/CNc1cccc(F)c1F)C(=O)OC
InChIInChI=1S/C13H15F2NO2/c1-3-9(13(17)18-2)7-8-16-11-6-4-5-10(14)12(11)15/h4-7,16H,3,8H2,1-2H3/b9-7-
InChIKeyNLJVQVUTSRHTOO-CLFYSBASSA-N
MW255.26 g/mol
LogP2.89
Rot. Bonds5

About methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate

methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate (PubChem CID 103242673) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate
PubChem CID103242673
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Namemethyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate
SMILESCC/C(=C/CNc1cccc(F)c1F)C(=O)OC
InChIInChI=1S/C13H15F2NO2/c1-3-9(13(17)18-2)7-8-16-11-6-4-5-10(14)12(11)15/h4-7,16H,3,8H2,1-2H3/b9-7-
InChIKeyNLJVQVUTSRHTOO-CLFYSBASSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate
CID 103235876
methyl (Z)-2-ethyl-4-(2-methylanilino)but-2-enoate
CID 103234978
methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate
CID 103232098
methyl (Z)-2-ethyl-4-(2-fluoro-4-methylanilino)but-2-enoate
CID 103236318
methyl 4-(2,3-difluorophenoxy)-2-ethylbut-2-enoate
CID 77102358
methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate
CID 103232608
(Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid
CID 103235463
methyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate
CID 103263662
methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate
CID 103237879
methyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate
CID 103246433
methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate
CID 103232175
methyl (Z)-4-(4-carbamoylanilino)-2-ethylbut-2-enoate
CID 103233248

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate?
The IUPAC name of methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate (CID 103242673) is methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate is CC/C(=C/CNc1cccc(F)c1F)C(=O)OC.
What is the InChIKey of methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate?
The InChIKey is NLJVQVUTSRHTOO-CLFYSBASSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-3-9(13(17)18-2)7-8-16-11-6-4-5-10(14)12(11)15/h4-7,16H,3,8H2,1-2H3/b9-7-.
What are the key properties of methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate?
methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate has a molecular weight of 255.26 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate is sourced from PubChem (CID 103242673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).