2-[2-amino-4-(4-fluorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone

C19H17FN3O3+ — CID 3552155

IUPAC2-[2-amino-4-(4-fluorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
SMILESCn1c(-c2ccc(F)cc2)c[n+](CC(=O)c2ccc3c(c2)OCO3)c1N
InChIInChI=1S/C19H16FN3O3/c1-22-15(12-2-5-14(20)6-3-12)9-23(19(22)21)10-16(24)13-4-7-17-18(8-13)26-11-25-17/h2-9,21H,10-11H2,1H3/p+1
InChIKeyVNKOHYLBPDDIMZ-UHFFFAOYSA-O
MW354.36 g/mol
LogP2.31
Rot. Bonds4

About 2-[2-amino-4-(4-fluorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone

2-[2-amino-4-(4-fluorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone (PubChem CID 3552155) has the molecular formula C19H17FN3O3+ and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[2-amino-4-(4-fluorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name2-[2-amino-4-(4-fluorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
PubChem CID3552155
Molecular FormulaC19H17FN3O3+
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name2-[2-amino-4-(4-fluorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
SMILESCn1c(-c2ccc(F)cc2)c[n+](CC(=O)c2ccc3c(c2)OCO3)c1N
InChIInChI=1S/C19H16FN3O3/c1-22-15(12-2-5-14(20)6-3-12)9-23(19(22)21)10-16(24)13-4-7-17-18(8-13)26-11-25-17/h2-9,21H,10-11H2,1H3/p+1
InChIKeyVNKOHYLBPDDIMZ-UHFFFAOYSA-O
XLogP2.31
TPSA70.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(4-fluorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 2-[2-amino-4-(4-fluorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone (CID 3552155) is 2-[2-amino-4-(4-fluorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 2-[2-amino-4-(4-fluorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 2-[2-amino-4-(4-fluorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone is Cn1c(-c2ccc(F)cc2)c[n+](CC(=O)c2ccc3c(c2)OCO3)c1N.
What is the InChIKey of 2-[2-amino-4-(4-fluorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone?
The InChIKey is VNKOHYLBPDDIMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16FN3O3/c1-22-15(12-2-5-14(20)6-3-12)9-23(19(22)21)10-16(24)13-4-7-17-18(8-13)26-11-25-17/h2-9,21H,10-11H2,1H3/p+1.
What are the key properties of 2-[2-amino-4-(4-fluorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone?
2-[2-amino-4-(4-fluorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone has a molecular weight of 354.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(4-fluorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 3552155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).