[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate

C18H15ClF3NO4 — CID 7846079

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)ccc1Cl
InChIInChI=1S/C18H15ClF3NO4/c1-9-7-11(3-4-12(9)19)26-8-15(24)27-10(2)18(25)23-14-6-5-13(20)16(21)17(14)22/h3-7,10H,8H2,1-2H3,(H,23,25)/t10-/m0/s1
InChIKeySHCCXMHBJBODEU-JTQLQIEISA-N
MW401.77 g/mol
LogP4.01
Rot. Bonds6

About [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate (PubChem CID 7846079) has the molecular formula C18H15ClF3NO4 and a molecular weight of 401.77 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
PubChem CID7846079
Molecular FormulaC18H15ClF3NO4
Molecular Weight401.77 g/mol
Exact Mass401.06
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)ccc1Cl
InChIInChI=1S/C18H15ClF3NO4/c1-9-7-11(3-4-12(9)19)26-8-15(24)27-10(2)18(25)23-14-6-5-13(20)16(21)17(14)22/h3-7,10H,8H2,1-2H3,(H,23,25)/t10-/m0/s1
InChIKeySHCCXMHBJBODEU-JTQLQIEISA-N
XLogP4.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate with MolForge

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Related Compounds

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846020
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 55418976
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846078
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846125
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 55323574
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791474
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770202
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846081
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9273672
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846065
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 7709524
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750329

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate (CID 7846079) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate is Cc1cc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)ccc1Cl.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate?
The InChIKey is SHCCXMHBJBODEU-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15ClF3NO4/c1-9-7-11(3-4-12(9)19)26-8-15(24)27-10(2)18(25)23-14-6-5-13(20)16(21)17(14)22/h3-7,10H,8H2,1-2H3,(H,23,25)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate has a molecular weight of 401.77 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate is sourced from PubChem (CID 7846079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).