2-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-methylamino]propanoic acid

C13H15F2NO2 — CID 122036742

IUPAC2-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C/C=C/c1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO2/c1-9(13(17)18)16(2)7-3-4-10-5-6-11(14)8-12(10)15/h3-6,8-9H,7H2,1-2H3,(H,17,18)/b4-3+
InChIKeyZRXPFJMSRNNRBO-ONEGZZNKSA-N
MW255.26 g/mol
LogP2.38
Rot. Bonds5

About 2-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-methylamino]propanoic acid

2-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-methylamino]propanoic acid (PubChem CID 122036742) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 2-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-methylamino]propanoic acid
PubChem CID122036742
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name2-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C/C=C/c1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO2/c1-9(13(17)18)16(2)7-3-4-10-5-6-11(14)8-12(10)15/h3-6,8-9H,7H2,1-2H3,(H,17,18)/b4-3+
InChIKeyZRXPFJMSRNNRBO-ONEGZZNKSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid
CID 122039378
(E,2S)-2-amino-5-(2,4-difluorophenyl)pent-4-enoic acid
CID 135033268
methyl (E)-4-(2,4-difluorophenyl)but-3-enoate
CID 165430996
2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 105372419
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
2-[(4-fluorophenyl)methyl-methylamino]propanoic acid
CID 61413497
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
ethyl 4-(2,4-difluorophenyl)but-3-enoate
CID 170795691
1,5-bis(2,4-difluorophenyl)penta-1,4-dien-3-one
CID 68697765
2-[[(E)-3-chloroprop-2-enyl]-methylamino]propanoic acid
CID 62637426
2-[2-(3,5-difluorophenyl)propyl-methylamino]propanoic acid
CID 122036895
1-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-6-methylpiperidine-3-carboxylic acid
CID 122124531

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-methylamino]propanoic acid (CID 122036742) is 2-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C/C=C/c1ccc(F)cc1F.
What is the InChIKey of 2-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-methylamino]propanoic acid?
The InChIKey is ZRXPFJMSRNNRBO-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-9(13(17)18)16(2)7-3-4-10-5-6-11(14)8-12(10)15/h3-6,8-9H,7H2,1-2H3,(H,17,18)/b4-3+.
What are the key properties of 2-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-methylamino]propanoic acid?
2-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-methylamino]propanoic acid has a molecular weight of 255.26 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-methylamino]propanoic acid is sourced from PubChem (CID 122036742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).