2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate

C13H16Cl3NO2 — CID 54313943

IUPAC2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate
SMILESCc1cccc(C)c1N[C@@H](C)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl3NO2/c1-8-5-4-6-9(2)11(8)17-10(3)12(18)19-7-13(14,15)16/h4-6,10,17H,7H2,1-3H3/t10-/m0/s1
InChIKeySMVFPKBLICPIQD-JTQLQIEISA-N
MW324.64 g/mol
LogP4.02
Rot. Bonds4

About 2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate

2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate (PubChem CID 54313943) has the molecular formula C13H16Cl3NO2 and a molecular weight of 324.64 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate
PubChem CID54313943
Molecular FormulaC13H16Cl3NO2
Molecular Weight324.64 g/mol
Exact Mass323.02
IUPAC Name2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate
SMILESCc1cccc(C)c1N[C@@H](C)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl3NO2/c1-8-5-4-6-9(2)11(8)17-10(3)12(18)19-7-13(14,15)16/h4-6,10,17H,7H2,1-3H3/t10-/m0/s1
InChIKeySMVFPKBLICPIQD-JTQLQIEISA-N
XLogP4.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.64
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,3-dimethylanilino)propanoate
CID 70567541
2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate
CID 70566463
2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,5-dimethylanilino)propanoate
CID 70567745
(2S)-2-(2,6-dimethylanilino)propanamide
CID 89462597
(2-methoxyacetyl) (2R)-2-(2,6-dimethylanilino)propanoate
CID 139835218
2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,4,5-trimethylanilino)propanoate
CID 70565977
ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate
CID 107108016
butyl 2-(2-ethyl-6-methylanilino)propanoate
CID 20574885
2-aminoacetic acid;cyclohexylmethyl (2S)-2-(2,6-dimethylanilino)propanoate
CID 70568702
2-(2-chloro-6-methylanilino)propanamide
CID 66252713
2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate
CID 54474714
(2,4-dichlorophenyl)methyl (2S)-2-(2-ethyl-6-methylanilino)propanoate
CID 54312998

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate?
The IUPAC name of 2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate (CID 54313943) is 2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate.
What is the SMILES notation for 2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate?
The canonical SMILES for 2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate is Cc1cccc(C)c1N[C@@H](C)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate?
The InChIKey is SMVFPKBLICPIQD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16Cl3NO2/c1-8-5-4-6-9(2)11(8)17-10(3)12(18)19-7-13(14,15)16/h4-6,10,17H,7H2,1-3H3/t10-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate?
2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate has a molecular weight of 324.64 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate is sourced from PubChem (CID 54313943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).