(Z)-4-[(2,5-difluorophenyl)methylamino]-2-ethylbut-2-enoic acid

C13H15F2NO2 — CID 103251583

IUPAC(Z)-4-[(2,5-difluorophenyl)methylamino]-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CNCc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C13H15F2NO2/c1-2-9(13(17)18)5-6-16-8-10-7-11(14)3-4-12(10)15/h3-5,7,16H,2,6,8H2,1H3,(H,17,18)/b9-5-
InChIKeyIRRYTRPJMBENDN-UITAMQMPSA-N
MW255.26 g/mol
LogP2.48
Rot. Bonds6

About (Z)-4-[(2,5-difluorophenyl)methylamino]-2-ethylbut-2-enoic acid

(Z)-4-[(2,5-difluorophenyl)methylamino]-2-ethylbut-2-enoic acid (PubChem CID 103251583) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is (Z)-4-[(2,5-difluorophenyl)methylamino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2,5-difluorophenyl)methylamino]-2-ethylbut-2-enoic acid
PubChem CID103251583
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name(Z)-4-[(2,5-difluorophenyl)methylamino]-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CNCc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C13H15F2NO2/c1-2-9(13(17)18)5-6-16-8-10-7-11(14)3-4-12(10)15/h3-5,7,16H,2,6,8H2,1H3,(H,17,18)/b9-5-
InChIKeyIRRYTRPJMBENDN-UITAMQMPSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43163700
ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate
CID 80548202
2-ethyl-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid
CID 67499894
(Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid
CID 103268488
methyl 2-[(2,5-difluorophenyl)methylamino]acetate
CID 43312522
(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid
CID 115256098
[(2,5-difluorophenyl)methylamino]methanol
CID 115228968
2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid
CID 78950760
N-[(2,5-difluorophenyl)methyl]-2-ethoxyethanamine
CID 43590720
(Z)-4-[(3-ethoxyphenyl)methylamino]-2-ethylbut-2-enoic acid
CID 103240006
2-[(2,5-difluorophenyl)methylamino]-N-(3-methoxypropyl)acetamide
CID 55234926

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2,5-difluorophenyl)methylamino]-2-ethylbut-2-enoic acid?
The IUPAC name of (Z)-4-[(2,5-difluorophenyl)methylamino]-2-ethylbut-2-enoic acid (CID 103251583) is (Z)-4-[(2,5-difluorophenyl)methylamino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2,5-difluorophenyl)methylamino]-2-ethylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2,5-difluorophenyl)methylamino]-2-ethylbut-2-enoic acid is CC/C(=C/CNCc1cc(F)ccc1F)C(=O)O.
What is the InChIKey of (Z)-4-[(2,5-difluorophenyl)methylamino]-2-ethylbut-2-enoic acid?
The InChIKey is IRRYTRPJMBENDN-UITAMQMPSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-2-9(13(17)18)5-6-16-8-10-7-11(14)3-4-12(10)15/h3-5,7,16H,2,6,8H2,1H3,(H,17,18)/b9-5-.
What are the key properties of (Z)-4-[(2,5-difluorophenyl)methylamino]-2-ethylbut-2-enoic acid?
(Z)-4-[(2,5-difluorophenyl)methylamino]-2-ethylbut-2-enoic acid has a molecular weight of 255.26 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2,5-difluorophenyl)methylamino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103251583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).