(2S)-4-chloro-2-[ethyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoic acid

C8H9ClF3NO4 — CID 86620467

IUPAC(2S)-4-chloro-2-[ethyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoic acid
SMILESCCN(C(=O)C(F)(F)F)[C@@H](CC(=O)Cl)C(=O)O
InChIInChI=1S/C8H9ClF3NO4/c1-2-13(7(17)8(10,11)12)4(6(15)16)3-5(9)14/h4H,2-3H2,1H3,(H,15,16)/t4-/m0/s1
InChIKeyMUMKCGUDHDTRBC-BYPYZUCNSA-N
MW275.61 g/mol
LogP1.01
Rot. Bonds5

About (2S)-4-chloro-2-[ethyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoic acid

(2S)-4-chloro-2-[ethyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoic acid (PubChem CID 86620467) has the molecular formula C8H9ClF3NO4 and a molecular weight of 275.61 g/mol. Its IUPAC name is (2S)-4-chloro-2-[ethyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-chloro-2-[ethyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoic acid
PubChem CID86620467
Molecular FormulaC8H9ClF3NO4
Molecular Weight275.61 g/mol
Exact Mass275.02
IUPAC Name(2S)-4-chloro-2-[ethyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoic acid
SMILESCCN(C(=O)C(F)(F)F)[C@@H](CC(=O)Cl)C(=O)O
InChIInChI=1S/C8H9ClF3NO4/c1-2-13(7(17)8(10,11)12)4(6(15)16)3-5(9)14/h4H,2-3H2,1H3,(H,15,16)/t4-/m0/s1
InChIKeyMUMKCGUDHDTRBC-BYPYZUCNSA-N
XLogP1.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.61
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyano-2,2-dimethylpropyl)-N-ethyl-2,2,2-trifluoroacetamide
CID 23566324
N-ethyl-2,2,2-trifluoro-N-methylacetamide
CID 57170952
3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 110834695
2,2,2-trifluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 64592645
N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
CID 118626568
N-ethyl-N-(2-ethylbutyl)-2,2,2-trifluoroacetamide
CID 62491296
(2R)-2-(diethylamino)pentanoic acid
CID 30030442
N-ethyl-2,2,2-trifluoro-N-(1-phenyl-1-trimethylsilyloxypropan-2-yl)acetamide
CID 91753864
N,N-diethylethanamine;2,2,2-trifluoroacetic acid;hydrate
CID 175431120
2,5-bis(diethylamino)hexanedioic acid
CID 175154471
2-chloro-N-ethyl-N-(1,1,1-trifluoropropan-2-yl)acetamide
CID 146094381
2-[phosphono-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 88744329

Frequently Asked Questions

What is the IUPAC name of (2S)-4-chloro-2-[ethyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-chloro-2-[ethyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoic acid (CID 86620467) is (2S)-4-chloro-2-[ethyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-chloro-2-[ethyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-chloro-2-[ethyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoic acid is CCN(C(=O)C(F)(F)F)[C@@H](CC(=O)Cl)C(=O)O.
What is the InChIKey of (2S)-4-chloro-2-[ethyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoic acid?
The InChIKey is MUMKCGUDHDTRBC-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H9ClF3NO4/c1-2-13(7(17)8(10,11)12)4(6(15)16)3-5(9)14/h4H,2-3H2,1H3,(H,15,16)/t4-/m0/s1.
What are the key properties of (2S)-4-chloro-2-[ethyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoic acid?
(2S)-4-chloro-2-[ethyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoic acid has a molecular weight of 275.61 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-chloro-2-[ethyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 86620467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).