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'}

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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).