[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate

C18H15F3N2O5 — CID 8710068

IUPAC[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H15F3N2O5/c1-10-14(7-4-8-15(10)23(26)27)17(25)28-11(2)16(24)22-13-6-3-5-12(9-13)18(19,20)21/h3-9,11H,1-2H3,(H,22,24)/t11-/m0/s1
InChIKeyRZFHLRYCEBMKGL-NSHDSACASA-N
MW396.32 g/mol
LogP4.11
Rot. Bonds5

About [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate

[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate (PubChem CID 8710068) has the molecular formula C18H15F3N2O5 and a molecular weight of 396.32 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate
PubChem CID8710068
Molecular FormulaC18H15F3N2O5
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC Name[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H15F3N2O5/c1-10-14(7-4-8-15(10)23(26)27)17(25)28-11(2)16(24)22-13-6-3-5-12(9-13)18(19,20)21/h3-9,11H,1-2H3,(H,22,24)/t11-/m0/s1
InChIKeyRZFHLRYCEBMKGL-NSHDSACASA-N
XLogP4.11
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate
CID 7781697
[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 42901144
(2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 7819322
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(methylamino)benzoate
CID 7953763
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382319
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
CID 2636888
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4842408
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148864
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-acetamidobenzoate
CID 3520377
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 2367425
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564402
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate (CID 8710068) is [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)O[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)cccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate?
The InChIKey is RZFHLRYCEBMKGL-NSHDSACASA-N. The full InChI is InChI=1S/C18H15F3N2O5/c1-10-14(7-4-8-15(10)23(26)27)17(25)28-11(2)16(24)22-13-6-3-5-12(9-13)18(19,20)21/h3-9,11H,1-2H3,(H,22,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate?
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate has a molecular weight of 396.32 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 8710068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).