1-tert-butyl-4-imino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C16H19F3N2O — CID 56987124

IUPAC1-tert-butyl-4-imino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILES[H]/N=C1/C(c2cccc(C(F)(F)F)c2)C(=O)N(C(C)(C)C)C1C
InChIInChI=1S/C16H19F3N2O/c1-9-13(20)12(14(22)21(9)15(2,3)4)10-6-5-7-11(8-10)16(17,18)19/h5-9,12,20H,1-4H3/b20-13+
InChIKeyOVFIGMOLGKVAIH-DEDYPNTBSA-N
MW312.34 g/mol
LogP3.84
Rot. Bonds1

About 1-tert-butyl-4-imino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

1-tert-butyl-4-imino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 56987124) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is 1-tert-butyl-4-imino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-imino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID56987124
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name1-tert-butyl-4-imino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILES[H]/N=C1/C(c2cccc(C(F)(F)F)c2)C(=O)N(C(C)(C)C)C1C
InChIInChI=1S/C16H19F3N2O/c1-9-13(20)12(14(22)21(9)15(2,3)4)10-6-5-7-11(8-10)16(17,18)19/h5-9,12,20H,1-4H3/b20-13+
InChIKeyOVFIGMOLGKVAIH-DEDYPNTBSA-N
XLogP3.84
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-imino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-4-imino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 56987124) is 1-tert-butyl-4-imino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-imino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-4-imino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is [H]/N=C1/C(c2cccc(C(F)(F)F)c2)C(=O)N(C(C)(C)C)C1C.
What is the InChIKey of 1-tert-butyl-4-imino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is OVFIGMOLGKVAIH-DEDYPNTBSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-9-13(20)12(14(22)21(9)15(2,3)4)10-6-5-7-11(8-10)16(17,18)19/h5-9,12,20H,1-4H3/b20-13+.
What are the key properties of 1-tert-butyl-4-imino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
1-tert-butyl-4-imino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 312.34 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-imino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 56987124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).