1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one

C15H18F3N3O3 — CID 133342281

IUPAC1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one
SMILESCC(C)(C)N1CC(Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1=O
InChIInChI=1S/C15H18F3N3O3/c1-14(2,3)20-8-9(6-13(20)22)19-12-5-4-10(21(23)24)7-11(12)15(16,17)18/h4-5,7,9,19H,6,8H2,1-3H3
InChIKeyMSONTSDLZVXKOO-UHFFFAOYSA-N
MW345.32 g/mol
LogP3.42
Rot. Bonds3

About 1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one

1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one (PubChem CID 133342281) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one
PubChem CID133342281
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one
SMILESCC(C)(C)N1CC(Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1=O
InChIInChI=1S/C15H18F3N3O3/c1-14(2,3)20-8-9(6-13(20)22)19-12-5-4-10(21(23)24)7-11(12)15(16,17)18/h4-5,7,9,19H,6,8H2,1-3H3
InChIKeyMSONTSDLZVXKOO-UHFFFAOYSA-N
XLogP3.42
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline
CID 54935524
N-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline
CID 104576762
N-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
CID 63318856
2-[4-[4-nitro-2-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol
CID 133376347
N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline
CID 63540588
1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081161
N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide
CID 106337802
1-tert-butyl-4-(2-methyl-6-nitroanilino)pyrrolidin-2-one
CID 133341840
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660
methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate
CID 133368534
N-(dicyclopropylmethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 61482384
N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 60925778

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one (CID 133342281) is 1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one is CC(C)(C)N1CC(Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1=O.
What is the InChIKey of 1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one?
The InChIKey is MSONTSDLZVXKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-14(2,3)20-8-9(6-13(20)22)19-12-5-4-10(21(23)24)7-11(12)15(16,17)18/h4-5,7,9,19H,6,8H2,1-3H3.
What are the key properties of 1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one?
1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one has a molecular weight of 345.32 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one is sourced from PubChem (CID 133342281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).