1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium chloride

C18H13ClF6N2 — CID 163299592

IUPAC1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium chloride
SMILESFC(F)(F)c1cc(-n2cc[n+](Cc3ccccc3)c2)cc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C18H13F6N2.ClH/c19-17(20,21)14-8-15(18(22,23)24)10-16(9-14)26-7-6-25(12-26)11-13-4-2-1-3-5-13;/h1-10,12H,11H2;1H/q+1;/p-1
InChIKeyHPGVIZPBIFURLG-UHFFFAOYSA-M
MW406.76 g/mol
LogP1.85
Rot. Bonds3

About 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium chloride

1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium chloride (PubChem CID 163299592) has the molecular formula C18H13ClF6N2 and a molecular weight of 406.76 g/mol. Its IUPAC name is 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium chloride.

Molecular Properties

Compound Name1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium chloride
PubChem CID163299592
Molecular FormulaC18H13ClF6N2
Molecular Weight406.76 g/mol
Exact Mass406.07
IUPAC Name1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium chloride
SMILESFC(F)(F)c1cc(-n2cc[n+](Cc3ccccc3)c2)cc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C18H13F6N2.ClH/c19-17(20,21)14-8-15(18(22,23)24)10-16(9-14)26-7-6-25(12-26)11-13-4-2-1-3-5-13;/h1-10,12H,11H2;1H/q+1;/p-1
InChIKeyHPGVIZPBIFURLG-UHFFFAOYSA-M
XLogP1.85
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.76
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium chloride?
The IUPAC name of 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium chloride (CID 163299592) is 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium chloride.
What is the SMILES notation for 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium chloride?
The canonical SMILES for 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium chloride is FC(F)(F)c1cc(-n2cc[n+](Cc3ccccc3)c2)cc(C(F)(F)F)c1.[Cl-].
What is the InChIKey of 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium chloride?
The InChIKey is HPGVIZPBIFURLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13F6N2.ClH/c19-17(20,21)14-8-15(18(22,23)24)10-16(9-14)26-7-6-25(12-26)11-13-4-2-1-3-5-13;/h1-10,12H,11H2;1H/q+1;/p-1.
What are the key properties of 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium chloride?
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium chloride has a molecular weight of 406.76 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium chloride is sourced from PubChem (CID 163299592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).