1-methyl-5-(trifluoromethyl)imidazole-4-carbonitrile

C6H4F3N3 — CID 164686208

IUPAC1-methyl-5-(trifluoromethyl)imidazole-4-carbonitrile
SMILESCn1cnc(C#N)c1C(F)(F)F
InChIInChI=1S/C6H4F3N3/c1-12-3-11-4(2-10)5(12)6(7,8)9/h3H,1H3
InChIKeyUHPVOMLQMCCUCM-UHFFFAOYSA-N
MW175.11 g/mol
LogP1.31
Rot. Bonds

About 1-methyl-5-(trifluoromethyl)imidazole-4-carbonitrile

1-methyl-5-(trifluoromethyl)imidazole-4-carbonitrile (PubChem CID 164686208) has the molecular formula C6H4F3N3 and a molecular weight of 175.11 g/mol. Its IUPAC name is 1-methyl-5-(trifluoromethyl)imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-(trifluoromethyl)imidazole-4-carbonitrile
PubChem CID164686208
Molecular FormulaC6H4F3N3
Molecular Weight175.11 g/mol
Exact Mass175.04
IUPAC Name1-methyl-5-(trifluoromethyl)imidazole-4-carbonitrile
SMILESCn1cnc(C#N)c1C(F)(F)F
InChIInChI=1S/C6H4F3N3/c1-12-3-11-4(2-10)5(12)6(7,8)9/h3H,1H3
InChIKeyUHPVOMLQMCCUCM-UHFFFAOYSA-N
XLogP1.31
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.11
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(trifluoromethyl)imidazole-4-carbonitrile?
The IUPAC name of 1-methyl-5-(trifluoromethyl)imidazole-4-carbonitrile (CID 164686208) is 1-methyl-5-(trifluoromethyl)imidazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-5-(trifluoromethyl)imidazole-4-carbonitrile?
The canonical SMILES for 1-methyl-5-(trifluoromethyl)imidazole-4-carbonitrile is Cn1cnc(C#N)c1C(F)(F)F.
What is the InChIKey of 1-methyl-5-(trifluoromethyl)imidazole-4-carbonitrile?
The InChIKey is UHPVOMLQMCCUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3/c1-12-3-11-4(2-10)5(12)6(7,8)9/h3H,1H3.
What are the key properties of 1-methyl-5-(trifluoromethyl)imidazole-4-carbonitrile?
1-methyl-5-(trifluoromethyl)imidazole-4-carbonitrile has a molecular weight of 175.11 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(trifluoromethyl)imidazole-4-carbonitrile is sourced from PubChem (CID 164686208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).