2,5-difluoro-N-methylaniline;ethyl (Z)-2-formylhex-2-enoate

C16H21F2NO3 — CID 156738753

IUPAC2,5-difluoro-N-methylaniline;ethyl (Z)-2-formylhex-2-enoate
SMILESCCC/C=C(/C=O)C(=O)OCC.CNc1cc(F)ccc1F
InChIInChI=1S/C9H14O3.C7H7F2N/c1-3-5-6-8(7-10)9(11)12-4-2;1-10-7-4-5(8)2-3-6(7)9/h6-7H,3-5H2,1-2H3;2-4,10H,1H3/b8-6-;
InChIKeyAXLZKNIWWBJXRW-PHZXCRFESA-N
MW313.34 g/mol
LogP3.48
Rot. Bonds6

About 2,5-difluoro-N-methylaniline;ethyl (Z)-2-formylhex-2-enoate

2,5-difluoro-N-methylaniline;ethyl (Z)-2-formylhex-2-enoate (PubChem CID 156738753) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is 2,5-difluoro-N-methylaniline;ethyl (Z)-2-formylhex-2-enoate.

Molecular Properties

Compound Name2,5-difluoro-N-methylaniline;ethyl (Z)-2-formylhex-2-enoate
PubChem CID156738753
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name2,5-difluoro-N-methylaniline;ethyl (Z)-2-formylhex-2-enoate
SMILESCCC/C=C(/C=O)C(=O)OCC.CNc1cc(F)ccc1F
InChIInChI=1S/C9H14O3.C7H7F2N/c1-3-5-6-8(7-10)9(11)12-4-2;1-10-7-4-5(8)2-3-6(7)9/h6-7H,3-5H2,1-2H3;2-4,10H,1H3/b8-6-;
InChIKeyAXLZKNIWWBJXRW-PHZXCRFESA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2,5-difluoro-N-methylaniline;ethyl (Z)-2-formylhex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
ethyl (2Z)-2-chloro-2-[(2,5-difluorophenyl)hydrazinylidene]acetate
CID 59664793
ethyl 4-(2,5-difluoroanilino)benzoate
CID 82535791
ethyl 2-(5-fluoro-2-hydroxyanilino)-2-oxoacetate
CID 12803552
ethyl 4-amino-3-(2,5-difluoroanilino)benzoate
CID 82776005
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate
CID 60893380
ethyl 2-[2-(2,5-difluoroanilino)ethoxy]acetate
CID 103232811
ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate
CID 80548202
[2-(2,5-difluoroanilino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673283
methyl 2-(2,5-difluoroanilino)hexanoate
CID 103232812
ethyl 2-(2,4-difluorophenyl)-2-hydroxyiminoacetate
CID 72579109

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-methylaniline;ethyl (Z)-2-formylhex-2-enoate?
The IUPAC name of 2,5-difluoro-N-methylaniline;ethyl (Z)-2-formylhex-2-enoate (CID 156738753) is 2,5-difluoro-N-methylaniline;ethyl (Z)-2-formylhex-2-enoate.
What is the SMILES notation for 2,5-difluoro-N-methylaniline;ethyl (Z)-2-formylhex-2-enoate?
The canonical SMILES for 2,5-difluoro-N-methylaniline;ethyl (Z)-2-formylhex-2-enoate is CCC/C=C(/C=O)C(=O)OCC.CNc1cc(F)ccc1F.
What is the InChIKey of 2,5-difluoro-N-methylaniline;ethyl (Z)-2-formylhex-2-enoate?
The InChIKey is AXLZKNIWWBJXRW-PHZXCRFESA-N. The full InChI is InChI=1S/C9H14O3.C7H7F2N/c1-3-5-6-8(7-10)9(11)12-4-2;1-10-7-4-5(8)2-3-6(7)9/h6-7H,3-5H2,1-2H3;2-4,10H,1H3/b8-6-;.
What are the key properties of 2,5-difluoro-N-methylaniline;ethyl (Z)-2-formylhex-2-enoate?
2,5-difluoro-N-methylaniline;ethyl (Z)-2-formylhex-2-enoate has a molecular weight of 313.34 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-methylaniline;ethyl (Z)-2-formylhex-2-enoate is sourced from PubChem (CID 156738753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).