ethyl (2E)-2-[(2,4-difluorophenyl)-(methylideneamino)methylidene]but-3-enoate

C14H13F2NO2 — CID 143967463

IUPACethyl (2E)-2-[(2,4-difluorophenyl)-(methylideneamino)methylidene]but-3-enoate
SMILESC=C/C(C(=O)OCC)=C(\N=C)c1ccc(F)cc1F
InChIInChI=1S/C14H13F2NO2/c1-4-10(14(18)19-5-2)13(17-3)11-7-6-9(15)8-12(11)16/h4,6-8H,1,3,5H2,2H3/b13-10+
InChIKeyGYYKQMBNPMMZFA-JLHYYAGUSA-N
MW265.26 g/mol
LogP3.13
Rot. Bonds5

About ethyl (2E)-2-[(2,4-difluorophenyl)-(methylideneamino)methylidene]but-3-enoate

ethyl (2E)-2-[(2,4-difluorophenyl)-(methylideneamino)methylidene]but-3-enoate (PubChem CID 143967463) has the molecular formula C14H13F2NO2 and a molecular weight of 265.26 g/mol. Its IUPAC name is ethyl (2E)-2-[(2,4-difluorophenyl)-(methylideneamino)methylidene]but-3-enoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(2,4-difluorophenyl)-(methylideneamino)methylidene]but-3-enoate
PubChem CID143967463
Molecular FormulaC14H13F2NO2
Molecular Weight265.26 g/mol
Exact Mass265.09
IUPAC Nameethyl (2E)-2-[(2,4-difluorophenyl)-(methylideneamino)methylidene]but-3-enoate
SMILESC=C/C(C(=O)OCC)=C(\N=C)c1ccc(F)cc1F
InChIInChI=1S/C14H13F2NO2/c1-4-10(14(18)19-5-2)13(17-3)11-7-6-9(15)8-12(11)16/h4,6-8H,1,3,5H2,2H3/b13-10+
InChIKeyGYYKQMBNPMMZFA-JLHYYAGUSA-N
XLogP3.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-Amino-3-phenyl-acrylic acid ethyl ester
CID 6287361
ethyl (Z)-3-(benzylamino)-4,4,4-trifluoro-2-methylbut-2-enoate
CID 10755698
(Z)-methyl 3-amino-3-(4-fluorophenyl)acrylate
CID 22004895
2-Methyl-4-phenyl-6H-1,3-oxazin-6-one
CID 296857
ethyl (E)-3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 124086601
Methyl (2z,4e)-5-(3-ethoxy-1,1,1-trifluoro-3-oxoprop-2-ylideneamino)-5-phenylpenta-2,4-di-enoate
CID 129751139
Methyl (2e,4e)-5-(3-ethoxy-1,1,1-trifluoro-3-oxoprop-2-ylideneamino)-5-phenylpenta-2,4-di-enoate
CID 129751762
4-(4-Fluorophenyl)-2-methyl-1,3-oxazin-6-one
CID 132519835
2-Methyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazin-6-one
CID 132519839
ethyl 3,3,3-trifluoro-2-[(Z)-3-methoxy-3-oxo-1-phenylprop-1-enyl]iminopropanoate
CID 162401407
Ethyl 3-amino-3-phenylprop-2-enoate
CID 312934
ethyl (Z)-3-amino-2-methyl-3-phenylprop-2-enoate
CID 6087699

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(2,4-difluorophenyl)-(methylideneamino)methylidene]but-3-enoate?
The IUPAC name of ethyl (2E)-2-[(2,4-difluorophenyl)-(methylideneamino)methylidene]but-3-enoate (CID 143967463) is ethyl (2E)-2-[(2,4-difluorophenyl)-(methylideneamino)methylidene]but-3-enoate.
What is the SMILES notation for ethyl (2E)-2-[(2,4-difluorophenyl)-(methylideneamino)methylidene]but-3-enoate?
The canonical SMILES for ethyl (2E)-2-[(2,4-difluorophenyl)-(methylideneamino)methylidene]but-3-enoate is C=C/C(C(=O)OCC)=C(\N=C)c1ccc(F)cc1F.
What is the InChIKey of ethyl (2E)-2-[(2,4-difluorophenyl)-(methylideneamino)methylidene]but-3-enoate?
The InChIKey is GYYKQMBNPMMZFA-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H13F2NO2/c1-4-10(14(18)19-5-2)13(17-3)11-7-6-9(15)8-12(11)16/h4,6-8H,1,3,5H2,2H3/b13-10+.
What are the key properties of ethyl (2E)-2-[(2,4-difluorophenyl)-(methylideneamino)methylidene]but-3-enoate?
ethyl (2E)-2-[(2,4-difluorophenyl)-(methylideneamino)methylidene]but-3-enoate has a molecular weight of 265.26 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(2,4-difluorophenyl)-(methylideneamino)methylidene]but-3-enoate is sourced from PubChem (CID 143967463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).