[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate

C18H16F3NO3 — CID 4108022

IUPAC[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC(C)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3NO3/c1-11-7-3-4-8-13(11)17(24)25-12(2)16(23)22-15-10-6-5-9-14(15)18(19,20)21/h3-10,12H,1-2H3,(H,22,23)
InChIKeyFZLWKSKSHSUCCS-UHFFFAOYSA-N
MW351.32 g/mol
LogP4.20
Rot. Bonds4

About [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate

[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate (PubChem CID 4108022) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate
PubChem CID4108022
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC(C)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3NO3/c1-11-7-3-4-8-13(11)17(24)25-12(2)16(23)22-15-10-6-5-9-14(15)18(19,20)21/h3-10,12H,1-2H3,(H,22,23)
InChIKeyFZLWKSKSHSUCCS-UHFFFAOYSA-N
XLogP4.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 7709638
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 1H-indole-3-carboxylate
CID 46629744
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
CID 2604649
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975917
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572120
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572118
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate
CID 4078033
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666693
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 55416913
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815147

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate?
The IUPAC name of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate (CID 4108022) is [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate.
What is the SMILES notation for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate?
The canonical SMILES for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate is Cc1ccccc1C(=O)OC(C)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate?
The InChIKey is FZLWKSKSHSUCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-11-7-3-4-8-13(11)17(24)25-12(2)16(23)22-15-10-6-5-9-14(15)18(19,20)21/h3-10,12H,1-2H3,(H,22,23).
What are the key properties of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate?
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate has a molecular weight of 351.32 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate is sourced from PubChem (CID 4108022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).