3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid

C11H11F2NO3 — CID 55049729

IUPAC3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
SMILESCN(Cc1ccc(F)cc1F)C(=O)CC(=O)O
InChIInChI=1S/C11H11F2NO3/c1-14(10(15)5-11(16)17)6-7-2-3-8(12)4-9(7)13/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyIQPYKMQWOFCUTM-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.40
Rot. Bonds4

About 3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid

3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid (PubChem CID 55049729) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
PubChem CID55049729
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
SMILESCN(Cc1ccc(F)cc1F)C(=O)CC(=O)O
InChIInChI=1S/C11H11F2NO3/c1-14(10(15)5-11(16)17)6-7-2-3-8(12)4-9(7)13/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyIQPYKMQWOFCUTM-UHFFFAOYSA-N
XLogP1.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,4-difluorophenyl)methyl-methylamino]-5-oxopentanoic acid
CID 54874892
N-[(2,4-difluorophenyl)methyl]-2-(2-fluorophenyl)-N-methylacetamide
CID 134046604
2-cyclopentyl-N-[(2,4-difluorophenyl)methyl]-N-methylacetamide
CID 134046668
2-[carboxymethyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 63645803
N-[(2,4-difluorophenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166392
ethyl N-[(2,4-difluorophenyl)methyl]-N-methylcarbamate
CID 60725198
3-amino-N-[(2,4-difluorophenyl)methyl]-N-methylbutanamide;hydrochloride
CID 119703011
N-[(2,4-difluorophenyl)methyl]-3-(ethylamino)-N-methylbutanamide
CID 62837784
N-[(2,4-difluorophenyl)methyl]-N,2,2-trimethylpropanamide
CID 60725238
N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethoxy)-N-methylacetamide
CID 103610141
2-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide
CID 107904260
N-[(2,4-difluorophenyl)methyl]-2,3-difluoro-N-methylbenzamide
CID 62649068

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid (CID 55049729) is 3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid is CN(Cc1ccc(F)cc1F)C(=O)CC(=O)O.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid?
The InChIKey is IQPYKMQWOFCUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-14(10(15)5-11(16)17)6-7-2-3-8(12)4-9(7)13/h2-4H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid?
3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid has a molecular weight of 243.21 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 55049729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).