(E)-4-[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]but-2-enoic acid

C14H17F2NO2 — CID 115237407

IUPAC(E)-4-[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]but-2-enoic acid
SMILESCC(C)(CNC/C=C/C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO2/c1-14(2,9-17-7-3-4-13(18)19)11-6-5-10(15)8-12(11)16/h3-6,8,17H,7,9H2,1-2H3,(H,18,19)/b4-3+
InChIKeyWUKWSVRWMQTGLX-ONEGZZNKSA-N
MW269.29 g/mol
LogP2.47
Rot. Bonds6

About (E)-4-[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]but-2-enoic acid

(E)-4-[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]but-2-enoic acid (PubChem CID 115237407) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is (E)-4-[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]but-2-enoic acid
PubChem CID115237407
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name(E)-4-[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]but-2-enoic acid
SMILESCC(C)(CNC/C=C/C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO2/c1-14(2,9-17-7-3-4-13(18)19)11-6-5-10(15)8-12(11)16/h3-6,8,17H,7,9H2,1-2H3,(H,18,19)/b4-3+
InChIKeyWUKWSVRWMQTGLX-ONEGZZNKSA-N
XLogP2.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.47
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

(E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid
CID 115237403
1-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-2-methylpropane-1,2-diamine
CID 115136355
N'-[2-(2,4-difluorophenyl)-2-methylpropyl]methanediamine
CID 115226390
(E)-4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]but-2-enoic acid
CID 115237399
1-[[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]methyl]cyclopropan-1-amine
CID 115257137
(E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid
CID 103245505
3-(2,4-difluorophenyl)-3-methylbutan-1-ol
CID 79838092
(E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid
CID 103243137
2-amino-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-2-(4-formylcyclohexyl)acetamide
CID 166932266
2,4-difluoro-1-(2-methylpentan-2-yl)benzene
CID 126704363
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-4-phenylbutanamide
CID 111335375
2-(2,4-difluorophenyl)-2-ethylbutanoic acid
CID 64560988

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]but-2-enoic acid (CID 115237407) is (E)-4-[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]but-2-enoic acid is CC(C)(CNC/C=C/C(=O)O)c1ccc(F)cc1F.
What is the InChIKey of (E)-4-[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]but-2-enoic acid?
The InChIKey is WUKWSVRWMQTGLX-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-14(2,9-17-7-3-4-13(18)19)11-6-5-10(15)8-12(11)16/h3-6,8,17H,7,9H2,1-2H3,(H,18,19)/b4-3+.
What are the key properties of (E)-4-[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]but-2-enoic acid?
(E)-4-[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]but-2-enoic acid has a molecular weight of 269.29 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]but-2-enoic acid is sourced from PubChem (CID 115237407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).