[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate

C19H17ClF3NO3 — CID 55416913

IUPAC[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C19H17ClF3NO3/c1-10-4-6-14(11(2)8-10)18(26)27-12(3)17(25)24-16-7-5-13(20)9-15(16)19(21,22)23/h4-9,12H,1-3H3,(H,24,25)
InChIKeyLKPKOUIYJLFIMT-UHFFFAOYSA-N
MW399.80 g/mol
LogP5.16
Rot. Bonds4

About [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate

[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate (PubChem CID 55416913) has the molecular formula C19H17ClF3NO3 and a molecular weight of 399.80 g/mol. Its IUPAC name is [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
PubChem CID55416913
Molecular FormulaC19H17ClF3NO3
Molecular Weight399.80 g/mol
Exact Mass399.08
IUPAC Name[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C19H17ClF3NO3/c1-10-4-6-14(11(2)8-10)18(26)27-12(3)17(25)24-16-7-5-13(20)9-15(16)19(21,22)23/h4-9,12H,1-3H3,(H,24,25)
InChIKeyLKPKOUIYJLFIMT-UHFFFAOYSA-N
XLogP5.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.80
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958786
(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethylphenoxy)propanamide
CID 1019961
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664574
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549529
[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9310782
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625376
[(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate
CID 8647316
[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738294
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate
CID 4108022
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2,4-dimethylbenzoate
CID 6915116
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549258
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7373079

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
The IUPAC name of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate (CID 55416913) is [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate.
What is the SMILES notation for [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
The canonical SMILES for [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate is Cc1ccc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(C)c1.
What is the InChIKey of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
The InChIKey is LKPKOUIYJLFIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO3/c1-10-4-6-14(11(2)8-10)18(26)27-12(3)17(25)24-16-7-5-13(20)9-15(16)19(21,22)23/h4-9,12H,1-3H3,(H,24,25).
What are the key properties of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate has a molecular weight of 399.80 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate is sourced from PubChem (CID 55416913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).