[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate

C18H15F3N2O6 — CID 8815147

IUPAC[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1O
InChIInChI=1S/C18H15F3N2O6/c1-9-4-3-5-12(15(9)24)17(26)29-10(2)16(25)22-14-7-6-11(23(27)28)8-13(14)18(19,20)21/h3-8,10,24H,1-2H3,(H,22,25)/t10-/m0/s1
InChIKeyRWUVQENIVDFVMU-JTQLQIEISA-N
MW412.32 g/mol
LogP3.81
Rot. Bonds5

About [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate

[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate (PubChem CID 8815147) has the molecular formula C18H15F3N2O6 and a molecular weight of 412.32 g/mol. Its IUPAC name is [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
PubChem CID8815147
Molecular FormulaC18H15F3N2O6
Molecular Weight412.32 g/mol
Exact Mass412.09
IUPAC Name[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1O
InChIInChI=1S/C18H15F3N2O6/c1-9-4-3-5-12(15(9)24)17(26)29-10(2)16(25)22-14-7-6-11(23(27)28)8-13(14)18(19,20)21/h3-8,10,24H,1-2H3,(H,22,25)/t10-/m0/s1
InChIKeyRWUVQENIVDFVMU-JTQLQIEISA-N
XLogP3.81
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 55307869
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8814101
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631539
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018507
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate
CID 4108022
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019398
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840536
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 16530388
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 5024646
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55322590
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate
CID 98393706
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate (CID 8815147) is [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1O.
What is the InChIKey of [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate?
The InChIKey is RWUVQENIVDFVMU-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15F3N2O6/c1-9-4-3-5-12(15(9)24)17(26)29-10(2)16(25)22-14-7-6-11(23(27)28)8-13(14)18(19,20)21/h3-8,10,24H,1-2H3,(H,22,25)/t10-/m0/s1.
What are the key properties of [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate?
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate has a molecular weight of 412.32 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 8815147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).