1-benzyl-3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium chloride

C17H14ClF3N2O — CID 172831007

IUPAC1-benzyl-3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium chloride
SMILESFC(F)(F)Oc1cccc(-n2cc[n+](Cc3ccccc3)c2)c1.[Cl-]
InChIInChI=1S/C17H14F3N2O.ClH/c18-17(19,20)23-16-8-4-7-15(11-16)22-10-9-21(13-22)12-14-5-2-1-3-6-14;/h1-11,13H,12H2;1H/q+1;/p-1
InChIKeyVMXKJGPXTCKHKJ-UHFFFAOYSA-M
MW354.76 g/mol
LogP0.72
Rot. Bonds4

About 1-benzyl-3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium chloride

1-benzyl-3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium chloride (PubChem CID 172831007) has the molecular formula C17H14ClF3N2O and a molecular weight of 354.76 g/mol. Its IUPAC name is 1-benzyl-3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium chloride.

Molecular Properties

Compound Name1-benzyl-3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium chloride
PubChem CID172831007
Molecular FormulaC17H14ClF3N2O
Molecular Weight354.76 g/mol
Exact Mass354.07
IUPAC Name1-benzyl-3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium chloride
SMILESFC(F)(F)Oc1cccc(-n2cc[n+](Cc3ccccc3)c2)c1.[Cl-]
InChIInChI=1S/C17H14F3N2O.ClH/c18-17(19,20)23-16-8-4-7-15(11-16)22-10-9-21(13-22)12-14-5-2-1-3-6-14;/h1-11,13H,12H2;1H/q+1;/p-1
InChIKeyVMXKJGPXTCKHKJ-UHFFFAOYSA-M
XLogP0.72
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.76
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium
CID 163299593
2-[3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium-1-yl]quinoline chloride
CID 163299570
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
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-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrazole
CID 123966991
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 25468393
2-methyl-1-[3-(trifluoromethoxy)phenyl]pyrrole
CID 70285773
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
1-phenylmethoxy-3-[3-(trifluoromethoxy)phenoxy]benzene
CID 20738781
N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 83335491
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium chloride?
The IUPAC name of 1-benzyl-3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium chloride (CID 172831007) is 1-benzyl-3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium chloride.
What is the SMILES notation for 1-benzyl-3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium chloride?
The canonical SMILES for 1-benzyl-3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium chloride is FC(F)(F)Oc1cccc(-n2cc[n+](Cc3ccccc3)c2)c1.[Cl-].
What is the InChIKey of 1-benzyl-3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium chloride?
The InChIKey is VMXKJGPXTCKHKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14F3N2O.ClH/c18-17(19,20)23-16-8-4-7-15(11-16)22-10-9-21(13-22)12-14-5-2-1-3-6-14;/h1-11,13H,12H2;1H/q+1;/p-1.
What are the key properties of 1-benzyl-3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium chloride?
1-benzyl-3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium chloride has a molecular weight of 354.76 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium chloride is sourced from PubChem (CID 172831007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).