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

C17H13ClF3NO3 — CID 7750329

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate
SMILESC[C@H](OC(=O)Cc1ccc(Cl)cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H13ClF3NO3/c1-9(25-14(23)8-10-2-4-11(18)5-3-10)17(24)22-13-7-6-12(19)15(20)16(13)21/h2-7,9H,8H2,1H3,(H,22,24)/t9-/m0/s1
InChIKeyAVLBYTLYEGLBEF-VIFPVBQESA-N
MW371.74 g/mol
LogP3.87
Rot. Bonds5

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

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate (PubChem CID 7750329) has the molecular formula C17H13ClF3NO3 and a molecular weight of 371.74 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate
PubChem CID7750329
Molecular FormulaC17H13ClF3NO3
Molecular Weight371.74 g/mol
Exact Mass371.05
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate
SMILESC[C@H](OC(=O)Cc1ccc(Cl)cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H13ClF3NO3/c1-9(25-14(23)8-10-2-4-11(18)5-3-10)17(24)22-13-7-6-12(19)15(20)16(13)21/h2-7,9H,8H2,1H3,(H,22,24)/t9-/m0/s1
InChIKeyAVLBYTLYEGLBEF-VIFPVBQESA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.74
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750151
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 46827079
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate
CID 7654630
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 42973453
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750336
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750340
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063158
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate
CID 7266001
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667100
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8589755
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8589753

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate (CID 7750329) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate is C[C@H](OC(=O)Cc1ccc(Cl)cc1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate?
The InChIKey is AVLBYTLYEGLBEF-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13ClF3NO3/c1-9(25-14(23)8-10-2-4-11(18)5-3-10)17(24)22-13-7-6-12(19)15(20)16(13)21/h2-7,9H,8H2,1H3,(H,22,24)/t9-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate has a molecular weight of 371.74 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-chlorophenyl)acetate is sourced from PubChem (CID 7750329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).