(E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid

C12H13F2NO2 — CID 115237200

IUPAC(E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NO2/c1-15(6-2-3-12(16)17)8-9-4-5-10(13)11(14)7-9/h2-5,7H,6,8H2,1H3,(H,16,17)/b3-2+
InChIKeyVQXZDOYTBCYWDW-NSCUHMNNSA-N
MW241.24 g/mol
LogP2.04
Rot. Bonds5

About (E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid

(E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid (PubChem CID 115237200) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is (E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid
PubChem CID115237200
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name(E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NO2/c1-15(6-2-3-12(16)17)8-9-4-5-10(13)11(14)7-9/h2-5,7H,6,8H2,1H3,(H,16,17)/b3-2+
InChIKeyVQXZDOYTBCYWDW-NSCUHMNNSA-N
XLogP2.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid
CID 62341552
(E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid
CID 115237336
4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
CID 76940528
3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231927
N-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide
CID 112725264
2-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide
CID 60948624
3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 54974830
(E)-4-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]but-2-enoic acid
CID 115237198
N-[(3,4-difluorophenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139161
methyl 2-[(3,4-difluorophenyl)methyl-methylamino]acetate
CID 78912327
2-bromo-N-[(3,4-difluorophenyl)methyl]-N-methylethanamine
CID 82925317
1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide
CID 115172325

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid (CID 115237200) is (E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid is CN(C/C=C/C(=O)O)Cc1ccc(F)c(F)c1.
What is the InChIKey of (E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid?
The InChIKey is VQXZDOYTBCYWDW-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-15(6-2-3-12(16)17)8-9-4-5-10(13)11(14)7-9/h2-5,7H,6,8H2,1H3,(H,16,17)/b3-2+.
What are the key properties of (E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid?
(E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid has a molecular weight of 241.24 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid is sourced from PubChem (CID 115237200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).