4-(3,4-difluorophenyl)-2-imino-4-oxobutanoic acid

C10H7F2NO3 — CID 91931208

IUPAC4-(3,4-difluorophenyl)-2-imino-4-oxobutanoic acid
SMILES[H]/N=C(/CC(=O)c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C10H7F2NO3/c11-6-2-1-5(3-7(6)12)9(14)4-8(13)10(15)16/h1-3,13H,4H2,(H,15,16)/b13-8-
InChIKeyCNCSEDZIAJJORR-JYRVWZFOSA-N
MW227.17 g/mol
LogP1.64
Rot. Bonds4

About 4-(3,4-difluorophenyl)-2-imino-4-oxobutanoic acid

4-(3,4-difluorophenyl)-2-imino-4-oxobutanoic acid (PubChem CID 91931208) has the molecular formula C10H7F2NO3 and a molecular weight of 227.17 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-imino-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-imino-4-oxobutanoic acid
PubChem CID91931208
Molecular FormulaC10H7F2NO3
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name4-(3,4-difluorophenyl)-2-imino-4-oxobutanoic acid
SMILES[H]/N=C(/CC(=O)c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C10H7F2NO3/c11-6-2-1-5(3-7(6)12)9(14)4-8(13)10(15)16/h1-3,13H,4H2,(H,15,16)/b13-8-
InChIKeyCNCSEDZIAJJORR-JYRVWZFOSA-N
XLogP1.64
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid
CID 54241636
1-(3,4-difluorophenyl)pentane-1,3-dione
CID 23234486
methyl 3-(3,4-difluorophenyl)-3-oxopropanoate
CID 79023808
1-(3,4-difluorophenyl)-4-hydroxybutan-1-one
CID 82112355
2-(3,4-difluorophenyl)-2-oxoacetic acid
CID 23092017
1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione
CID 12588959
4-amino-1-(3,4-difluorophenyl)butan-1-one
CID 82341709
1-(3,4-difluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one
CID 24726642
(2Z)-2-(3,4-difluorophenyl)-2-hydroxyiminoethanol
CID 18712701
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
CID 7154075
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717
2-(3,4-difluorophenoxy)-1-(3,4-difluorophenyl)ethanone
CID 43612522

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-imino-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-2-imino-4-oxobutanoic acid (CID 91931208) is 4-(3,4-difluorophenyl)-2-imino-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-imino-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-imino-4-oxobutanoic acid is [H]/N=C(/CC(=O)c1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-imino-4-oxobutanoic acid?
The InChIKey is CNCSEDZIAJJORR-JYRVWZFOSA-N. The full InChI is InChI=1S/C10H7F2NO3/c11-6-2-1-5(3-7(6)12)9(14)4-8(13)10(15)16/h1-3,13H,4H2,(H,15,16)/b13-8-.
What are the key properties of 4-(3,4-difluorophenyl)-2-imino-4-oxobutanoic acid?
4-(3,4-difluorophenyl)-2-imino-4-oxobutanoic acid has a molecular weight of 227.17 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2-imino-4-oxobutanoic acid is sourced from PubChem (CID 91931208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).