1-(2-amino-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone

C12H12FN3O — CID 116597700

IUPAC1-(2-amino-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone
SMILESCn1ccnc1CC(=O)c1cccc(F)c1N
InChIInChI=1S/C12H12FN3O/c1-16-6-5-15-11(16)7-10(17)8-3-2-4-9(13)12(8)14/h2-6H,7,14H2,1H3
InChIKeyKDDGEUIPNOSUNL-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.57
Rot. Bonds3

About 1-(2-amino-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone

1-(2-amino-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone (PubChem CID 116597700) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 1-(2-amino-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone
PubChem CID116597700
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name1-(2-amino-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone
SMILESCn1ccnc1CC(=O)c1cccc(F)c1N
InChIInChI=1S/C12H12FN3O/c1-16-6-5-15-11(16)7-10(17)8-3-2-4-9(13)12(8)14/h2-6H,7,14H2,1H3
InChIKeyKDDGEUIPNOSUNL-UHFFFAOYSA-N
XLogP1.57
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 115784443
2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
CID 61215487
2,3-difluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 55168082
1-(2-methoxy-3-pyridinyl)-2-(1-methylimidazol-2-yl)ethanone
CID 105116343
2,3-difluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 62662294
1-(2-bromo-5-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 115580335
2-(2-fluorophenyl)-N-[2-(1-methylimidazol-2-yl)ethyl]acetamide
CID 110476005
2-(1-methylimidazol-2-yl)-1-pyridin-2-ylethanone
CID 112731558
1-(4-chloro-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 107996510
2-(ethylamino)-3-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
CID 62661928
2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 110451079
2,6-difluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527510

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone?
The IUPAC name of 1-(2-amino-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone (CID 116597700) is 1-(2-amino-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone.
What is the SMILES notation for 1-(2-amino-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone?
The canonical SMILES for 1-(2-amino-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone is Cn1ccnc1CC(=O)c1cccc(F)c1N.
What is the InChIKey of 1-(2-amino-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone?
The InChIKey is KDDGEUIPNOSUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-16-6-5-15-11(16)7-10(17)8-3-2-4-9(13)12(8)14/h2-6H,7,14H2,1H3.
What are the key properties of 1-(2-amino-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone?
1-(2-amino-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone has a molecular weight of 233.25 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone is sourced from PubChem (CID 116597700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).