1-[(3-amino-2-fluorophenyl)methyl]-3-cyclopropylimidazol-2-one

C13H14FN3O — CID 107347737

IUPAC1-[(3-amino-2-fluorophenyl)methyl]-3-cyclopropylimidazol-2-one
SMILESNc1cccc(Cn2ccn(C3CC3)c2=O)c1F
InChIInChI=1S/C13H14FN3O/c14-12-9(2-1-3-11(12)15)8-16-6-7-17(13(16)18)10-4-5-10/h1-3,6-7,10H,4-5,8,15H2
InChIKeyLLQAYHOTFMUXFD-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.75
Rot. Bonds3

About 1-[(3-amino-2-fluorophenyl)methyl]-3-cyclopropylimidazol-2-one

1-[(3-amino-2-fluorophenyl)methyl]-3-cyclopropylimidazol-2-one (PubChem CID 107347737) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-[(3-amino-2-fluorophenyl)methyl]-3-cyclopropylimidazol-2-one.

Molecular Properties

Compound Name1-[(3-amino-2-fluorophenyl)methyl]-3-cyclopropylimidazol-2-one
PubChem CID107347737
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name1-[(3-amino-2-fluorophenyl)methyl]-3-cyclopropylimidazol-2-one
SMILESNc1cccc(Cn2ccn(C3CC3)c2=O)c1F
InChIInChI=1S/C13H14FN3O/c14-12-9(2-1-3-11(12)15)8-16-6-7-17(13(16)18)10-4-5-10/h1-3,6-7,10H,4-5,8,15H2
InChIKeyLLQAYHOTFMUXFD-UHFFFAOYSA-N
XLogP1.75
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.75
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-[[3-(aminomethyl)-2-fluorophenyl]methyl]-3-cyclopropylimidazol-2-one
CID 107113924
1-[(3-amino-2-fluorophenyl)methyl]-3-propylimidazol-2-one
CID 107347736
1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-cyclopropylimidazol-2-one
CID 80579488
1-[[2-(aminomethyl)-5-fluorophenyl]methyl]-3-cyclopropylimidazol-2-one
CID 80579365
1-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-cyclopropylimidazol-2-one
CID 80579713
2-[2-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]phenyl]acetohydrazide
CID 115465654
3-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]pyridine-2-carbothioamide
CID 80581187
N-(2-aminophenyl)-3-(3-cyclopropyl-2-oxoimidazol-1-yl)propanamide
CID 80579397
1-cyclopropyl-3-[(4-iodophenyl)methyl]imidazol-2-one
CID 80581973
N-(2-aminophenyl)-2-(3-cyclopropyl-2-oxoimidazol-1-yl)acetamide
CID 80579705
3-[(3-amino-2-fluorophenyl)methyl]-1,3-oxazolidin-2-one
CID 107347624
2-[4-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]phenyl]acetohydrazide
CID 105352296

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-2-fluorophenyl)methyl]-3-cyclopropylimidazol-2-one?
The IUPAC name of 1-[(3-amino-2-fluorophenyl)methyl]-3-cyclopropylimidazol-2-one (CID 107347737) is 1-[(3-amino-2-fluorophenyl)methyl]-3-cyclopropylimidazol-2-one.
What is the SMILES notation for 1-[(3-amino-2-fluorophenyl)methyl]-3-cyclopropylimidazol-2-one?
The canonical SMILES for 1-[(3-amino-2-fluorophenyl)methyl]-3-cyclopropylimidazol-2-one is Nc1cccc(Cn2ccn(C3CC3)c2=O)c1F.
What is the InChIKey of 1-[(3-amino-2-fluorophenyl)methyl]-3-cyclopropylimidazol-2-one?
The InChIKey is LLQAYHOTFMUXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c14-12-9(2-1-3-11(12)15)8-16-6-7-17(13(16)18)10-4-5-10/h1-3,6-7,10H,4-5,8,15H2.
What are the key properties of 1-[(3-amino-2-fluorophenyl)methyl]-3-cyclopropylimidazol-2-one?
1-[(3-amino-2-fluorophenyl)methyl]-3-cyclopropylimidazol-2-one has a molecular weight of 247.27 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-2-fluorophenyl)methyl]-3-cyclopropylimidazol-2-one is sourced from PubChem (CID 107347737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).