2-(2-chloroanilino)-1-[(4-fluorophenyl)methyl]-4H-imidazol-3-ium-5-one

C16H14ClFN3O+ — CID 7390719

IUPAC2-(2-chloroanilino)-1-[(4-fluorophenyl)methyl]-4H-imidazol-3-ium-5-one
SMILESO=C1C[NH+]=C(Nc2ccccc2Cl)N1Cc1ccc(F)cc1
InChIInChI=1S/C16H13ClFN3O/c17-13-3-1-2-4-14(13)20-16-19-9-15(22)21(16)10-11-5-7-12(18)8-6-11/h1-8H,9-10H2,(H,19,20)/p+1
InChIKeyHNECTCXTOOHISZ-UHFFFAOYSA-O
MW318.76 g/mol
LogP1.37
Rot. Bonds3

About 2-(2-chloroanilino)-1-[(4-fluorophenyl)methyl]-4H-imidazol-3-ium-5-one

2-(2-chloroanilino)-1-[(4-fluorophenyl)methyl]-4H-imidazol-3-ium-5-one (PubChem CID 7390719) has the molecular formula C16H14ClFN3O+ and a molecular weight of 318.76 g/mol. Its IUPAC name is 2-(2-chloroanilino)-1-[(4-fluorophenyl)methyl]-4H-imidazol-3-ium-5-one.

Molecular Properties

Compound Name2-(2-chloroanilino)-1-[(4-fluorophenyl)methyl]-4H-imidazol-3-ium-5-one
PubChem CID7390719
Molecular FormulaC16H14ClFN3O+
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name2-(2-chloroanilino)-1-[(4-fluorophenyl)methyl]-4H-imidazol-3-ium-5-one
SMILESO=C1C[NH+]=C(Nc2ccccc2Cl)N1Cc1ccc(F)cc1
InChIInChI=1S/C16H13ClFN3O/c17-13-3-1-2-4-14(13)20-16-19-9-15(22)21(16)10-11-5-7-12(18)8-6-11/h1-8H,9-10H2,(H,19,20)/p+1
InChIKeyHNECTCXTOOHISZ-UHFFFAOYSA-O
XLogP1.37
TPSA46.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-1-[(4-fluorophenyl)methyl]-4H-imidazol-3-ium-5-one?
The IUPAC name of 2-(2-chloroanilino)-1-[(4-fluorophenyl)methyl]-4H-imidazol-3-ium-5-one (CID 7390719) is 2-(2-chloroanilino)-1-[(4-fluorophenyl)methyl]-4H-imidazol-3-ium-5-one.
What is the SMILES notation for 2-(2-chloroanilino)-1-[(4-fluorophenyl)methyl]-4H-imidazol-3-ium-5-one?
The canonical SMILES for 2-(2-chloroanilino)-1-[(4-fluorophenyl)methyl]-4H-imidazol-3-ium-5-one is O=C1C[NH+]=C(Nc2ccccc2Cl)N1Cc1ccc(F)cc1.
What is the InChIKey of 2-(2-chloroanilino)-1-[(4-fluorophenyl)methyl]-4H-imidazol-3-ium-5-one?
The InChIKey is HNECTCXTOOHISZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13ClFN3O/c17-13-3-1-2-4-14(13)20-16-19-9-15(22)21(16)10-11-5-7-12(18)8-6-11/h1-8H,9-10H2,(H,19,20)/p+1.
What are the key properties of 2-(2-chloroanilino)-1-[(4-fluorophenyl)methyl]-4H-imidazol-3-ium-5-one?
2-(2-chloroanilino)-1-[(4-fluorophenyl)methyl]-4H-imidazol-3-ium-5-one has a molecular weight of 318.76 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)-1-[(4-fluorophenyl)methyl]-4H-imidazol-3-ium-5-one is sourced from PubChem (CID 7390719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).