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

C18H13F6N2+ — CID 163299593

IUPAC1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium
SMILESFC(F)(F)c1cc(-n2cc[n+](Cc3ccccc3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F6N2/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/q+1
InChIKeyWVFCWIKWSJGKQB-UHFFFAOYSA-N
MW371.30 g/mol
LogP4.85
Rot. Bonds3

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

1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium (PubChem CID 163299593) has the molecular formula C18H13F6N2+ and a molecular weight of 371.30 g/mol. Its IUPAC name is 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium
PubChem CID163299593
Molecular FormulaC18H13F6N2+
Molecular Weight371.30 g/mol
Exact Mass371.10
IUPAC Name1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium
SMILESFC(F)(F)c1cc(-n2cc[n+](Cc3ccccc3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F6N2/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/q+1
InChIKeyWVFCWIKWSJGKQB-UHFFFAOYSA-N
XLogP4.85
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 54.85
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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Related Compounds

1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium chloride
CID 163299592
1-benzyl-3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium chloride
CID 172831007
1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride
CID 172863618
N-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide
CID 11678014
1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium
CID 87213334
1-benzyl-4-fluoropyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732501
1-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole
CID 102114467
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium
CID 139732167
1-benzyl-3,5-bis(trifluoromethyl)benzene
CID 11993967
1-benzyl-4-(4-bromophenyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731637
fluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732059
1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium
CID 101486119

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium?
The IUPAC name of 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium (CID 163299593) is 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium?
The canonical SMILES for 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium is FC(F)(F)c1cc(-n2cc[n+](Cc3ccccc3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium?
The InChIKey is WVFCWIKWSJGKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N2/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/q+1.
What are the key properties of 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium?
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium has a molecular weight of 371.30 g/mol, XLogP of 4.85, 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 is sourced from PubChem (CID 163299593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).