2-(C,N-dimethylcarbonimidoyl)-4,4,4-trifluoro-3-oxobutanoic acid

C7H8F3NO3 — CID 123483063

IUPAC2-(C,N-dimethylcarbonimidoyl)-4,4,4-trifluoro-3-oxobutanoic acid
SMILESC/N=C(\C)C(C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c1-3(11-2)4(6(13)14)5(12)7(8,9)10/h4H,1-2H3,(H,13,14)/b11-3+
InChIKeyGRGHOBIBMFADQC-QDEBKDIKSA-N
MW211.14 g/mol
LogP0.91
Rot. Bonds3

About 2-(C,N-dimethylcarbonimidoyl)-4,4,4-trifluoro-3-oxobutanoic acid

2-(C,N-dimethylcarbonimidoyl)-4,4,4-trifluoro-3-oxobutanoic acid (PubChem CID 123483063) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is 2-(C,N-dimethylcarbonimidoyl)-4,4,4-trifluoro-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(C,N-dimethylcarbonimidoyl)-4,4,4-trifluoro-3-oxobutanoic acid
PubChem CID123483063
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Name2-(C,N-dimethylcarbonimidoyl)-4,4,4-trifluoro-3-oxobutanoic acid
SMILESC/N=C(\C)C(C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c1-3(11-2)4(6(13)14)5(12)7(8,9)10/h4H,1-2H3,(H,13,14)/b11-3+
InChIKeyGRGHOBIBMFADQC-QDEBKDIKSA-N
XLogP0.91
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-(C,N-dimethylcarbonimidoyl)-5-methyl-2-(2-methylpropyl)hexanoic acid
CID 144957620
2-ethanethioylpropanedioic acid
CID 122636437
(2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid
CID 98469172
2-amino-4,4,4-trifluoro-3-oxobutanoic acid
CID 23453164
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
3-(C,N-dimethylcarbonimidoyl)-4-methyliminopentanoic acid
CID 90820100
2-acetyl-3-oxobutanoic acid;hydrate
CID 162326533
N-(4,4,4-trifluoro-3-oxobutan-2-yl)acetamide
CID 45119229
3-ethyl-1,1,1-trifluoropentane-2,4-dione
CID 139762441
methanol;1,1,1-trifluoropropan-2-one
CID 143449036

Frequently Asked Questions

What is the IUPAC name of 2-(C,N-dimethylcarbonimidoyl)-4,4,4-trifluoro-3-oxobutanoic acid?
The IUPAC name of 2-(C,N-dimethylcarbonimidoyl)-4,4,4-trifluoro-3-oxobutanoic acid (CID 123483063) is 2-(C,N-dimethylcarbonimidoyl)-4,4,4-trifluoro-3-oxobutanoic acid.
What is the SMILES notation for 2-(C,N-dimethylcarbonimidoyl)-4,4,4-trifluoro-3-oxobutanoic acid?
The canonical SMILES for 2-(C,N-dimethylcarbonimidoyl)-4,4,4-trifluoro-3-oxobutanoic acid is C/N=C(\C)C(C(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of 2-(C,N-dimethylcarbonimidoyl)-4,4,4-trifluoro-3-oxobutanoic acid?
The InChIKey is GRGHOBIBMFADQC-QDEBKDIKSA-N. The full InChI is InChI=1S/C7H8F3NO3/c1-3(11-2)4(6(13)14)5(12)7(8,9)10/h4H,1-2H3,(H,13,14)/b11-3+.
What are the key properties of 2-(C,N-dimethylcarbonimidoyl)-4,4,4-trifluoro-3-oxobutanoic acid?
2-(C,N-dimethylcarbonimidoyl)-4,4,4-trifluoro-3-oxobutanoic acid has a molecular weight of 211.14 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C,N-dimethylcarbonimidoyl)-4,4,4-trifluoro-3-oxobutanoic acid is sourced from PubChem (CID 123483063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).