4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid

C14H17F2NO3 — CID 103496981

IUPAC4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(NC(=O)C(C)C(C)C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO3/c1-7(8(2)14(19)20)13(18)17-9(3)11-5-4-10(15)6-12(11)16/h4-9H,1-3H3,(H,17,18)(H,19,20)
InChIKeyZICLMQWGYSZTMZ-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.50
Rot. Bonds5

About 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid

4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103496981) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103496981
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(NC(=O)C(C)C(C)C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO3/c1-7(8(2)14(19)20)13(18)17-9(3)11-5-4-10(15)6-12(11)16/h4-9H,1-3H3,(H,17,18)(H,19,20)
InChIKeyZICLMQWGYSZTMZ-UHFFFAOYSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[1-(2,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 43702013
N-[1-(2,4-difluorophenyl)ethyl]-2-hydroxy-2-phenylacetamide
CID 110879965
3-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 79729834
N-[1-(2,4-difluorophenyl)ethyl]-2-oxopropanamide
CID 70339940
(2S)-2-amino-N-[1-(2,4-difluorophenyl)ethyl]butanamide;hydrochloride
CID 119269517
N-[1-(2,4-difluorophenyl)ethyl]-2,4-difluorobenzamide
CID 51150419
4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992980
(2R)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-phenylmethoxypropanamide
CID 39927724
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 8782184
6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid
CID 60941112
N-[1-(2,4-difluorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 51150426
2-(benzhydrylamino)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 8596226

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid (CID 103496981) is 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid is CC(NC(=O)C(C)C(C)C(=O)O)c1ccc(F)cc1F.
What is the InChIKey of 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is ZICLMQWGYSZTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-7(8(2)14(19)20)13(18)17-9(3)11-5-4-10(15)6-12(11)16/h4-9H,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid?
4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 285.29 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103496981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).