1-[(4-amino-2-fluorophenyl)methyl]-5-bromo-3-methylpyridin-2-one

C13H12BrFN2O — CID 83130711

IUPAC1-[(4-amino-2-fluorophenyl)methyl]-5-bromo-3-methylpyridin-2-one
SMILESCc1cc(Br)cn(Cc2ccc(N)cc2F)c1=O
InChIInChI=1S/C13H12BrFN2O/c1-8-4-10(14)7-17(13(8)18)6-9-2-3-11(16)5-12(9)15/h2-5,7H,6,16H2,1H3
InChIKeyPDXRLJXTBIUSKH-UHFFFAOYSA-N
MW311.15 g/mol
LogP2.69
Rot. Bonds2

About 1-[(4-amino-2-fluorophenyl)methyl]-5-bromo-3-methylpyridin-2-one

1-[(4-amino-2-fluorophenyl)methyl]-5-bromo-3-methylpyridin-2-one (PubChem CID 83130711) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 1-[(4-amino-2-fluorophenyl)methyl]-5-bromo-3-methylpyridin-2-one.

Molecular Properties

Compound Name1-[(4-amino-2-fluorophenyl)methyl]-5-bromo-3-methylpyridin-2-one
PubChem CID83130711
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name1-[(4-amino-2-fluorophenyl)methyl]-5-bromo-3-methylpyridin-2-one
SMILESCc1cc(Br)cn(Cc2ccc(N)cc2F)c1=O
InChIInChI=1S/C13H12BrFN2O/c1-8-4-10(14)7-17(13(8)18)6-9-2-3-11(16)5-12(9)15/h2-5,7H,6,16H2,1H3
InChIKeyPDXRLJXTBIUSKH-UHFFFAOYSA-N
XLogP2.69
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(4-{[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]methyl}phenyl)carbamate
CID 1486050
4-(4-Ethynyl-2-fluoroanilino)-1-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxamide
CID 11403394
4-(4-Ethyl-2-fluoroanilino)-1-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxamide
CID 11437715
1-[(4-Aminophenyl)methyl]-4-hexylpyridin-2-one
CID 121493779
1-allyl-N-(4-methylphenyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide
CID 1486109
N-(4-methylphenyl)-3-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]propanamide
CID 2746309
4-(2-Fluoro-4-methylanilino)-1-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxamide
CID 11482748
N-[4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenyl]acetamide
CID 118689453
N-[(4-aminophenyl)methyl]acetamide
CID 228286
4-[2-Fluoro-4-(perfluorobutyl)anilino]-1-methyl-6-oxopyridine-3-carboxamide
CID 11260128
1,2-Dihydro-N-(4-methylphenyl)-2-oxo-3-pyridinecarboxamide
CID 16392583
1-[(4-Aminophenyl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 49821961

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2-fluorophenyl)methyl]-5-bromo-3-methylpyridin-2-one?
The IUPAC name of 1-[(4-amino-2-fluorophenyl)methyl]-5-bromo-3-methylpyridin-2-one (CID 83130711) is 1-[(4-amino-2-fluorophenyl)methyl]-5-bromo-3-methylpyridin-2-one.
What is the SMILES notation for 1-[(4-amino-2-fluorophenyl)methyl]-5-bromo-3-methylpyridin-2-one?
The canonical SMILES for 1-[(4-amino-2-fluorophenyl)methyl]-5-bromo-3-methylpyridin-2-one is Cc1cc(Br)cn(Cc2ccc(N)cc2F)c1=O.
What is the InChIKey of 1-[(4-amino-2-fluorophenyl)methyl]-5-bromo-3-methylpyridin-2-one?
The InChIKey is PDXRLJXTBIUSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-8-4-10(14)7-17(13(8)18)6-9-2-3-11(16)5-12(9)15/h2-5,7H,6,16H2,1H3.
What are the key properties of 1-[(4-amino-2-fluorophenyl)methyl]-5-bromo-3-methylpyridin-2-one?
1-[(4-amino-2-fluorophenyl)methyl]-5-bromo-3-methylpyridin-2-one has a molecular weight of 311.15 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2-fluorophenyl)methyl]-5-bromo-3-methylpyridin-2-one is sourced from PubChem (CID 83130711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).