1-(2-amino-3-fluoro-5-methylphenyl)ethanone;2-bromo-6-fluoro-4-methylaniline;5-(2-chloro-8-fluoro-4,6-dimethylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;2-fluoro-4-methylaniline

C37H36BrClF4N6O2 — CID 157209217

IUPAC1-(2-amino-3-fluoro-5-methylphenyl)ethanone;2-bromo-6-fluoro-4-methylaniline;5-(2-chloro-8-fluoro-4,6-dimethylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;2-fluoro-4-methylaniline
SMILESCC(=O)c1cc(C)cc(F)c1N.Cc1cc(F)c(N)c(Br)c1.Cc1cc(F)c2nc(Cl)c(-c3nc(C)no3)c(C)c2c1.Cc1ccc(N)c(F)c1
InChIInChI=1S/C14H11ClFN3O.C9H10FNO.C7H7BrFN.C7H8FN/c1-6-4-9-7(2)11(14-17-8(3)19-20-14)13(15)18-12(9)10(16)5-6;1-5-3-7(6(2)12)9(11)8(10)4-5;1-4-2-5(8)7(10)6(9)3-4;1-5-2-3-7(9)6(8)4-5/h4-5H,1-3H3;3-4H,11H2,1-2H3;2-3H,10H2,1H3;2-4H,9H2,1H3
InChIKeyARRVTDKYHQWPRB-UHFFFAOYSA-N
MW788.08 g/mol
LogP10.12
Rot. Bonds2

About 1-(2-amino-3-fluoro-5-methylphenyl)ethanone;2-bromo-6-fluoro-4-methylaniline;5-(2-chloro-8-fluoro-4,6-dimethylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;2-fluoro-4-methylaniline

1-(2-amino-3-fluoro-5-methylphenyl)ethanone;2-bromo-6-fluoro-4-methylaniline;5-(2-chloro-8-fluoro-4,6-dimethylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;2-fluoro-4-methylaniline (PubChem CID 157209217) has the molecular formula C37H36BrClF4N6O2 and a molecular weight of 788.08 g/mol. Its IUPAC name is 1-(2-amino-3-fluoro-5-methylphenyl)ethanone;2-bromo-6-fluoro-4-methylaniline;5-(2-chloro-8-fluoro-4,6-dimethylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;2-fluoro-4-methylaniline.

Molecular Properties

Compound Name1-(2-amino-3-fluoro-5-methylphenyl)ethanone;2-bromo-6-fluoro-4-methylaniline;5-(2-chloro-8-fluoro-4,6-dimethylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;2-fluoro-4-methylaniline
PubChem CID157209217
Molecular FormulaC37H36BrClF4N6O2
Molecular Weight788.08 g/mol
Exact Mass786.17
IUPAC Name1-(2-amino-3-fluoro-5-methylphenyl)ethanone;2-bromo-6-fluoro-4-methylaniline;5-(2-chloro-8-fluoro-4,6-dimethylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;2-fluoro-4-methylaniline
SMILESCC(=O)c1cc(C)cc(F)c1N.Cc1cc(F)c(N)c(Br)c1.Cc1cc(F)c2nc(Cl)c(-c3nc(C)no3)c(C)c2c1.Cc1ccc(N)c(F)c1
InChIInChI=1S/C14H11ClFN3O.C9H10FNO.C7H7BrFN.C7H8FN/c1-6-4-9-7(2)11(14-17-8(3)19-20-14)13(15)18-12(9)10(16)5-6;1-5-3-7(6(2)12)9(11)8(10)4-5;1-4-2-5(8)7(10)6(9)3-4;1-5-2-3-7(9)6(8)4-5/h4-5H,1-3H3;3-4H,11H2,1-2H3;2-3H,10H2,1H3;2-4H,9H2,1H3
InChIKeyARRVTDKYHQWPRB-UHFFFAOYSA-N
XLogP10.12
TPSA146.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.08
LogP ≤ 510.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-fluoro-5-methylphenyl)ethanone;2-bromo-6-fluoro-4-methylaniline;5-(2-chloro-8-fluoro-4,6-dimethylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;2-fluoro-4-methylaniline?
The IUPAC name of 1-(2-amino-3-fluoro-5-methylphenyl)ethanone;2-bromo-6-fluoro-4-methylaniline;5-(2-chloro-8-fluoro-4,6-dimethylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;2-fluoro-4-methylaniline (CID 157209217) is 1-(2-amino-3-fluoro-5-methylphenyl)ethanone;2-bromo-6-fluoro-4-methylaniline;5-(2-chloro-8-fluoro-4,6-dimethylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;2-fluoro-4-methylaniline.
What is the SMILES notation for 1-(2-amino-3-fluoro-5-methylphenyl)ethanone;2-bromo-6-fluoro-4-methylaniline;5-(2-chloro-8-fluoro-4,6-dimethylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;2-fluoro-4-methylaniline?
The canonical SMILES for 1-(2-amino-3-fluoro-5-methylphenyl)ethanone;2-bromo-6-fluoro-4-methylaniline;5-(2-chloro-8-fluoro-4,6-dimethylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;2-fluoro-4-methylaniline is CC(=O)c1cc(C)cc(F)c1N.Cc1cc(F)c(N)c(Br)c1.Cc1cc(F)c2nc(Cl)c(-c3nc(C)no3)c(C)c2c1.Cc1ccc(N)c(F)c1.
What is the InChIKey of 1-(2-amino-3-fluoro-5-methylphenyl)ethanone;2-bromo-6-fluoro-4-methylaniline;5-(2-chloro-8-fluoro-4,6-dimethylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;2-fluoro-4-methylaniline?
The InChIKey is ARRVTDKYHQWPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O.C9H10FNO.C7H7BrFN.C7H8FN/c1-6-4-9-7(2)11(14-17-8(3)19-20-14)13(15)18-12(9)10(16)5-6;1-5-3-7(6(2)12)9(11)8(10)4-5;1-4-2-5(8)7(10)6(9)3-4;1-5-2-3-7(9)6(8)4-5/h4-5H,1-3H3;3-4H,11H2,1-2H3;2-3H,10H2,1H3;2-4H,9H2,1H3.
What are the key properties of 1-(2-amino-3-fluoro-5-methylphenyl)ethanone;2-bromo-6-fluoro-4-methylaniline;5-(2-chloro-8-fluoro-4,6-dimethylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;2-fluoro-4-methylaniline?
1-(2-amino-3-fluoro-5-methylphenyl)ethanone;2-bromo-6-fluoro-4-methylaniline;5-(2-chloro-8-fluoro-4,6-dimethylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;2-fluoro-4-methylaniline has a molecular weight of 788.08 g/mol, XLogP of 10.12, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-fluoro-5-methylphenyl)ethanone;2-bromo-6-fluoro-4-methylaniline;5-(2-chloro-8-fluoro-4,6-dimethylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;2-fluoro-4-methylaniline is sourced from PubChem (CID 157209217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).