1-benzyl-2-(4-fluoroanilino)-4H-imidazol-3-ium-5-one

C16H15FN3O+ — CID 7390713

IUPAC1-benzyl-2-(4-fluoroanilino)-4H-imidazol-3-ium-5-one
SMILESO=C1C[NH+]=C(Nc2ccc(F)cc2)N1Cc1ccccc1
InChIInChI=1S/C16H14FN3O/c17-13-6-8-14(9-7-13)19-16-18-10-15(21)20(16)11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)/p+1
InChIKeyASGDNIWQDNDVSP-UHFFFAOYSA-O
MW284.31 g/mol
LogP0.72
Rot. Bonds3

About 1-benzyl-2-(4-fluoroanilino)-4H-imidazol-3-ium-5-one

1-benzyl-2-(4-fluoroanilino)-4H-imidazol-3-ium-5-one (PubChem CID 7390713) has the molecular formula C16H15FN3O+ and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-benzyl-2-(4-fluoroanilino)-4H-imidazol-3-ium-5-one.

Molecular Properties

Compound Name1-benzyl-2-(4-fluoroanilino)-4H-imidazol-3-ium-5-one
PubChem CID7390713
Molecular FormulaC16H15FN3O+
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name1-benzyl-2-(4-fluoroanilino)-4H-imidazol-3-ium-5-one
SMILESO=C1C[NH+]=C(Nc2ccc(F)cc2)N1Cc1ccccc1
InChIInChI=1S/C16H14FN3O/c17-13-6-8-14(9-7-13)19-16-18-10-15(21)20(16)11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)/p+1
InChIKeyASGDNIWQDNDVSP-UHFFFAOYSA-O
XLogP0.72
TPSA46.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-anilino-1-[(4-fluorophenyl)methyl]-4H-imidazol-3-ium-5-one
CID 7384815
2-(2-chloroanilino)-1-[(4-fluorophenyl)methyl]-4H-imidazol-3-ium-5-one
CID 7390719
2-(4-fluoroanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one
CID 7391106
2-(3-methylanilino)-1-(2-phenylethyl)-4H-imidazol-3-ium-5-one
CID 7384764
3-anilino-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586425
3-chloro-4-(4-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 724968
(5E)-1-benzyl-5-[(4-fluorophenyl)methylidene]pyrrolidin-2-one
CID 44817312
(1E)-1-(3-benzyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-ylidene)-3-(4-fluorophenyl)urea
CID 156589819
1-benzyl-3,3,4,4-tetradeuteriopyrrolidine-2,5-dione
CID 171688557
N-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-(4-fluorophenyl)acetamide
CID 16926873
3-anilino-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110599440
3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594695

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(4-fluoroanilino)-4H-imidazol-3-ium-5-one?
The IUPAC name of 1-benzyl-2-(4-fluoroanilino)-4H-imidazol-3-ium-5-one (CID 7390713) is 1-benzyl-2-(4-fluoroanilino)-4H-imidazol-3-ium-5-one.
What is the SMILES notation for 1-benzyl-2-(4-fluoroanilino)-4H-imidazol-3-ium-5-one?
The canonical SMILES for 1-benzyl-2-(4-fluoroanilino)-4H-imidazol-3-ium-5-one is O=C1C[NH+]=C(Nc2ccc(F)cc2)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(4-fluoroanilino)-4H-imidazol-3-ium-5-one?
The InChIKey is ASGDNIWQDNDVSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14FN3O/c17-13-6-8-14(9-7-13)19-16-18-10-15(21)20(16)11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)/p+1.
What are the key properties of 1-benzyl-2-(4-fluoroanilino)-4H-imidazol-3-ium-5-one?
1-benzyl-2-(4-fluoroanilino)-4H-imidazol-3-ium-5-one has a molecular weight of 284.31 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4-fluoroanilino)-4H-imidazol-3-ium-5-one is sourced from PubChem (CID 7390713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).