2-[4-[chloro(dideuterio)methyl]phenyl]-1-(trideuteriomethyl)-4-(trifluoromethyl)imidazole

C12H10ClF3N2 — CID 171056952

IUPAC2-[4-[chloro(dideuterio)methyl]phenyl]-1-(trideuteriomethyl)-4-(trifluoromethyl)imidazole
SMILES[2H]C([2H])(Cl)c1ccc(-c2nc(C(F)(F)F)cn2C([2H])([2H])[2H])cc1
InChIInChI=1S/C12H10ClF3N2/c1-18-7-10(12(14,15)16)17-11(18)9-4-2-8(6-13)3-5-9/h2-5,7H,6H2,1H3/i1D3,6D2
InChIKeyYPFNXASBVZHBHX-YRYIGFSMSA-N
MW279.70 g/mol
LogP3.84
Rot. Bonds3

About 2-[4-[chloro(dideuterio)methyl]phenyl]-1-(trideuteriomethyl)-4-(trifluoromethyl)imidazole

2-[4-[chloro(dideuterio)methyl]phenyl]-1-(trideuteriomethyl)-4-(trifluoromethyl)imidazole (PubChem CID 171056952) has the molecular formula C12H10ClF3N2 and a molecular weight of 279.70 g/mol. Its IUPAC name is 2-[4-[chloro(dideuterio)methyl]phenyl]-1-(trideuteriomethyl)-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name2-[4-[chloro(dideuterio)methyl]phenyl]-1-(trideuteriomethyl)-4-(trifluoromethyl)imidazole
PubChem CID171056952
Molecular FormulaC12H10ClF3N2
Molecular Weight279.70 g/mol
Exact Mass279.08
IUPAC Name2-[4-[chloro(dideuterio)methyl]phenyl]-1-(trideuteriomethyl)-4-(trifluoromethyl)imidazole
SMILES[2H]C([2H])(Cl)c1ccc(-c2nc(C(F)(F)F)cn2C([2H])([2H])[2H])cc1
InChIInChI=1S/C12H10ClF3N2/c1-18-7-10(12(14,15)16)17-11(18)9-4-2-8(6-13)3-5-9/h2-5,7H,6H2,1H3/i1D3,6D2
InChIKeyYPFNXASBVZHBHX-YRYIGFSMSA-N
XLogP3.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[chloro(dideuterio)methyl]phenyl]-1-(trideuteriomethyl)-4-(trifluoromethyl)imidazole 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

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 151526121
2,5-dichloro-4-methyl-6-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidine
CID 172585766
2-chloro-5-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidine
CID 172585932
2-chloro-5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]pyridine
CID 71319129
2,2,2-trifluoro-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethanol
CID 172585714
2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-(trifluoromethyl)pyrimidine
CID 172585539
2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
CID 166094820
2-methyl-5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]pyridine
CID 176669250
1-methyl-2-(4-nitrophenyl)-4-(trifluoromethyl)imidazole
CID 22989694
2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7,8-dihydropurine
CID 162572422
[2-methyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol
CID 164881354
6-chloro-4-ethyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine
CID 176910189

Frequently Asked Questions

What is the IUPAC name of 2-[4-[chloro(dideuterio)methyl]phenyl]-1-(trideuteriomethyl)-4-(trifluoromethyl)imidazole?
The IUPAC name of 2-[4-[chloro(dideuterio)methyl]phenyl]-1-(trideuteriomethyl)-4-(trifluoromethyl)imidazole (CID 171056952) is 2-[4-[chloro(dideuterio)methyl]phenyl]-1-(trideuteriomethyl)-4-(trifluoromethyl)imidazole.
What is the SMILES notation for 2-[4-[chloro(dideuterio)methyl]phenyl]-1-(trideuteriomethyl)-4-(trifluoromethyl)imidazole?
The canonical SMILES for 2-[4-[chloro(dideuterio)methyl]phenyl]-1-(trideuteriomethyl)-4-(trifluoromethyl)imidazole is [2H]C([2H])(Cl)c1ccc(-c2nc(C(F)(F)F)cn2C([2H])([2H])[2H])cc1.
What is the InChIKey of 2-[4-[chloro(dideuterio)methyl]phenyl]-1-(trideuteriomethyl)-4-(trifluoromethyl)imidazole?
The InChIKey is YPFNXASBVZHBHX-YRYIGFSMSA-N. The full InChI is InChI=1S/C12H10ClF3N2/c1-18-7-10(12(14,15)16)17-11(18)9-4-2-8(6-13)3-5-9/h2-5,7H,6H2,1H3/i1D3,6D2.
What are the key properties of 2-[4-[chloro(dideuterio)methyl]phenyl]-1-(trideuteriomethyl)-4-(trifluoromethyl)imidazole?
2-[4-[chloro(dideuterio)methyl]phenyl]-1-(trideuteriomethyl)-4-(trifluoromethyl)imidazole has a molecular weight of 279.70 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[chloro(dideuterio)methyl]phenyl]-1-(trideuteriomethyl)-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 171056952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).