(2S)-2-(diacetylamino)-2,3,3-trifluoropropanoic acid

C7H8F3NO4 — CID 87383292

IUPAC(2S)-2-(diacetylamino)-2,3,3-trifluoropropanoic acid
SMILESCC(=O)N(C(C)=O)[C@](F)(C(=O)O)C(F)F
InChIInChI=1S/C7H8F3NO4/c1-3(12)11(4(2)13)7(10,5(8)9)6(14)15/h5H,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyKDRBPNHVTSHCNL-ZETCQYMHSA-N
MW227.14 g/mol
LogP0.40
Rot. Bonds3

About (2S)-2-(diacetylamino)-2,3,3-trifluoropropanoic acid

(2S)-2-(diacetylamino)-2,3,3-trifluoropropanoic acid (PubChem CID 87383292) has the molecular formula C7H8F3NO4 and a molecular weight of 227.14 g/mol. Its IUPAC name is (2S)-2-(diacetylamino)-2,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name(2S)-2-(diacetylamino)-2,3,3-trifluoropropanoic acid
PubChem CID87383292
Molecular FormulaC7H8F3NO4
Molecular Weight227.14 g/mol
Exact Mass227.04
IUPAC Name(2S)-2-(diacetylamino)-2,3,3-trifluoropropanoic acid
SMILESCC(=O)N(C(C)=O)[C@](F)(C(=O)O)C(F)F
InChIInChI=1S/C7H8F3NO4/c1-3(12)11(4(2)13)7(10,5(8)9)6(14)15/h5H,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyKDRBPNHVTSHCNL-ZETCQYMHSA-N
XLogP0.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.14
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 62626751
(2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid
CID 87382971
2-(Diacetylamino)-2,3,3-trifluoropropanoic acid
CID 87383293
(2S)-2-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 94520530
(2S)-2-[acetyl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 141046554
(2R)-2-(diacetylamino)-3,3,3-trifluoropropanoic acid
CID 145858385
2-[Acetyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 57373286
2-methyl-2-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 62819559
(2R)-2-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 94520531
2-[(2,2-Difluoroacetyl)-methylamino]propanoic acid
CID 103513252
2-[(2,2-Difluoroacetyl)-methylamino]-2-methylpropanoic acid
CID 103513259
3,3,3-trifluoro-2-methyl-2-(N-methylacetamido)propanoic acid
CID 106523373

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diacetylamino)-2,3,3-trifluoropropanoic acid?
The IUPAC name of (2S)-2-(diacetylamino)-2,3,3-trifluoropropanoic acid (CID 87383292) is (2S)-2-(diacetylamino)-2,3,3-trifluoropropanoic acid.
What is the SMILES notation for (2S)-2-(diacetylamino)-2,3,3-trifluoropropanoic acid?
The canonical SMILES for (2S)-2-(diacetylamino)-2,3,3-trifluoropropanoic acid is CC(=O)N(C(C)=O)[C@](F)(C(=O)O)C(F)F.
What is the InChIKey of (2S)-2-(diacetylamino)-2,3,3-trifluoropropanoic acid?
The InChIKey is KDRBPNHVTSHCNL-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H8F3NO4/c1-3(12)11(4(2)13)7(10,5(8)9)6(14)15/h5H,1-2H3,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-(diacetylamino)-2,3,3-trifluoropropanoic acid?
(2S)-2-(diacetylamino)-2,3,3-trifluoropropanoic acid has a molecular weight of 227.14 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diacetylamino)-2,3,3-trifluoropropanoic acid is sourced from PubChem (CID 87383292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).