1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one

C14H19FN2O — CID 104510877

IUPAC1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(Cc2ccc(N)cc2F)C1
InChIInChI=1S/C14H19FN2O/c1-9(2)11-5-14(18)17(8-11)7-10-3-4-12(16)6-13(10)15/h3-4,6,9,11H,5,7-8,16H2,1-2H3
InChIKeyHUMJPQSJEYOAAU-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.41
Rot. Bonds3

About 1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one

1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one (PubChem CID 104510877) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
PubChem CID104510877
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(Cc2ccc(N)cc2F)C1
InChIInChI=1S/C14H19FN2O/c1-9(2)11-5-14(18)17(8-11)7-10-3-4-12(16)6-13(10)15/h3-4,6,9,11H,5,7-8,16H2,1-2H3
InChIKeyHUMJPQSJEYOAAU-UHFFFAOYSA-N
XLogP2.41
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511904
1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512707
1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 79936115
1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 23588935
1-[2-amino-2-(2,5-difluorophenyl)ethyl]-4-propan-2-ylpyrrolidin-2-one
CID 107523061
1-[[4-(hydroxymethyl)phenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512318
N-(5-amino-2-methylphenyl)-2-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)acetamide
CID 104510900
1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
CID 63101118
1-[(2-hydrazinyl-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512782
1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512610
3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]aniline
CID 64769057
1-ethyl-4-propan-2-ylpyrrolidin-2-one
CID 122470396

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one (CID 104510877) is 1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one is CC(C)C1CC(=O)N(Cc2ccc(N)cc2F)C1.
What is the InChIKey of 1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is HUMJPQSJEYOAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-9(2)11-5-14(18)17(8-11)7-10-3-4-12(16)6-13(10)15/h3-4,6,9,11H,5,7-8,16H2,1-2H3.
What are the key properties of 1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 250.32 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 104510877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).