2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]ethanimidate;hydrochloride

C22H21ClF3N3O — CID 131666392

IUPAC2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]ethanimidate;hydrochloride
SMILESCc1ccc(-c2c[n+](C/C([O-])=N/c3ccccc3C(F)(F)F)c3n2CCC3)cc1.Cl
InChIInChI=1S/C22H20F3N3O.ClH/c1-15-8-10-16(11-9-15)19-13-27(21-7-4-12-28(19)21)14-20(29)26-18-6-3-2-5-17(18)22(23,24)25;/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3;1H
InChIKeyNHWMPPDMKJKLQY-UHFFFAOYSA-N
MW435.88 g/mol
LogP4.23
Rot. Bonds4

About 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]ethanimidate;hydrochloride

2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]ethanimidate;hydrochloride (PubChem CID 131666392) has the molecular formula C22H21ClF3N3O and a molecular weight of 435.88 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]ethanimidate;hydrochloride.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]ethanimidate;hydrochloride
PubChem CID131666392
Molecular FormulaC22H21ClF3N3O
Molecular Weight435.88 g/mol
Exact Mass435.13
IUPAC Name2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]ethanimidate;hydrochloride
SMILESCc1ccc(-c2c[n+](C/C([O-])=N/c3ccccc3C(F)(F)F)c3n2CCC3)cc1.Cl
InChIInChI=1S/C22H20F3N3O.ClH/c1-15-8-10-16(11-9-15)19-13-27(21-7-4-12-28(19)21)14-20(29)26-18-6-3-2-5-17(18)22(23,24)25;/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3;1H
InChIKeyNHWMPPDMKJKLQY-UHFFFAOYSA-N
XLogP4.23
TPSA44.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]ethanimidate;hydrochloride?
The IUPAC name of 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]ethanimidate;hydrochloride (CID 131666392) is 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]ethanimidate;hydrochloride.
What is the SMILES notation for 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]ethanimidate;hydrochloride?
The canonical SMILES for 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]ethanimidate;hydrochloride is Cc1ccc(-c2c[n+](C/C([O-])=N/c3ccccc3C(F)(F)F)c3n2CCC3)cc1.Cl.
What is the InChIKey of 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]ethanimidate;hydrochloride?
The InChIKey is NHWMPPDMKJKLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O.ClH/c1-15-8-10-16(11-9-15)19-13-27(21-7-4-12-28(19)21)14-20(29)26-18-6-3-2-5-17(18)22(23,24)25;/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3;1H.
What are the key properties of 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]ethanimidate;hydrochloride?
2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]ethanimidate;hydrochloride has a molecular weight of 435.88 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]ethanimidate;hydrochloride is sourced from PubChem (CID 131666392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).