2-(4-isocyanophenyl)-1-methyl-5-(trifluoromethyl)imidazole

C12H8F3N3 — CID 140787690

IUPAC2-(4-isocyanophenyl)-1-methyl-5-(trifluoromethyl)imidazole
SMILES[C-]#[N+]c1ccc(-c2ncc(C(F)(F)F)n2C)cc1
InChIInChI=1S/C12H8F3N3/c1-16-9-5-3-8(4-6-9)11-17-7-10(18(11)2)12(13,14)15/h3-7H,2H3
InChIKeyPPGXHYGYLWMRCK-UHFFFAOYSA-N
MW251.21 g/mol
LogP3.66
Rot. Bonds1

About 2-(4-isocyanophenyl)-1-methyl-5-(trifluoromethyl)imidazole

2-(4-isocyanophenyl)-1-methyl-5-(trifluoromethyl)imidazole (PubChem CID 140787690) has the molecular formula C12H8F3N3 and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-(4-isocyanophenyl)-1-methyl-5-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name2-(4-isocyanophenyl)-1-methyl-5-(trifluoromethyl)imidazole
PubChem CID140787690
Molecular FormulaC12H8F3N3
Molecular Weight251.21 g/mol
Exact Mass251.07
IUPAC Name2-(4-isocyanophenyl)-1-methyl-5-(trifluoromethyl)imidazole
SMILES[C-]#[N+]c1ccc(-c2ncc(C(F)(F)F)n2C)cc1
InChIInChI=1S/C12H8F3N3/c1-16-9-5-3-8(4-6-9)11-17-7-10(18(11)2)12(13,14)15/h3-7H,2H3
InChIKeyPPGXHYGYLWMRCK-UHFFFAOYSA-N
XLogP3.66
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyanophenyl)-1-methyl-5-(trifluoromethyl)imidazole?
The IUPAC name of 2-(4-isocyanophenyl)-1-methyl-5-(trifluoromethyl)imidazole (CID 140787690) is 2-(4-isocyanophenyl)-1-methyl-5-(trifluoromethyl)imidazole.
What is the SMILES notation for 2-(4-isocyanophenyl)-1-methyl-5-(trifluoromethyl)imidazole?
The canonical SMILES for 2-(4-isocyanophenyl)-1-methyl-5-(trifluoromethyl)imidazole is [C-]#[N+]c1ccc(-c2ncc(C(F)(F)F)n2C)cc1.
What is the InChIKey of 2-(4-isocyanophenyl)-1-methyl-5-(trifluoromethyl)imidazole?
The InChIKey is PPGXHYGYLWMRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3/c1-16-9-5-3-8(4-6-9)11-17-7-10(18(11)2)12(13,14)15/h3-7H,2H3.
What are the key properties of 2-(4-isocyanophenyl)-1-methyl-5-(trifluoromethyl)imidazole?
2-(4-isocyanophenyl)-1-methyl-5-(trifluoromethyl)imidazole has a molecular weight of 251.21 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanophenyl)-1-methyl-5-(trifluoromethyl)imidazole is sourced from PubChem (CID 140787690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).