3-amino-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrate

C10H12F2N2O3 — CID 170876365

IUPAC3-amino-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrate
SMILESNC(=O)CC(N)C(=O)c1ccc(F)cc1F.O
InChIInChI=1S/C10H10F2N2O2.H2O/c11-5-1-2-6(7(12)3-5)10(16)8(13)4-9(14)15;/h1-3,8H,4,13H2,(H2,14,15);1H2
InChIKeyHUWIXCXOOAUYOA-UHFFFAOYSA-N
MW246.21 g/mol
LogP-0.47
Rot. Bonds4

About 3-amino-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrate

3-amino-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrate (PubChem CID 170876365) has the molecular formula C10H12F2N2O3 and a molecular weight of 246.21 g/mol. Its IUPAC name is 3-amino-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrate.

Molecular Properties

Compound Name3-amino-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrate
PubChem CID170876365
Molecular FormulaC10H12F2N2O3
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Name3-amino-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrate
SMILESNC(=O)CC(N)C(=O)c1ccc(F)cc1F.O
InChIInChI=1S/C10H10F2N2O2.H2O/c11-5-1-2-6(7(12)3-5)10(16)8(13)4-9(14)15;/h1-3,8H,4,13H2,(H2,14,15);1H2
InChIKeyHUWIXCXOOAUYOA-UHFFFAOYSA-N
XLogP-0.47
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(2,4-difluorophenyl)pent-4-en-1-one
CID 116606900
2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid
CID 18700465
2-(2,4-difluorobenzoyl)propanedioic acid
CID 19379743
3-(2,4-difluorophenyl)-3-hydroxypropanamide
CID 69415011
2,4-difluorobenzamide;dihydrochloride
CID 22032026
2-amino-N-(4-fluoro-2-iodophenyl)butanediamide
CID 79766618
2,3-dibromo-1-(2,4-difluorophenyl)propan-1-one
CID 130136876
1-(2,4-difluorophenyl)-2-methylbutan-1-one
CID 43160006
2-amino-1-(2,5-difluorophenyl)-4-methylpentan-1-one
CID 82048981
(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one
CID 9106630
2-(2,4-difluorobenzoyl)propanedioate
CID 19379742
2-chloro-1-(2,4-difluorophenyl)butan-1-one
CID 130136877

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrate?
The IUPAC name of 3-amino-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrate (CID 170876365) is 3-amino-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrate.
What is the SMILES notation for 3-amino-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrate?
The canonical SMILES for 3-amino-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrate is NC(=O)CC(N)C(=O)c1ccc(F)cc1F.O.
What is the InChIKey of 3-amino-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrate?
The InChIKey is HUWIXCXOOAUYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O2.H2O/c11-5-1-2-6(7(12)3-5)10(16)8(13)4-9(14)15;/h1-3,8H,4,13H2,(H2,14,15);1H2.
What are the key properties of 3-amino-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrate?
3-amino-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrate has a molecular weight of 246.21 g/mol, XLogP of -0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrate is sourced from PubChem (CID 170876365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).