[3-[2-cyano-4-(trifluoromethyl)phenyl]-5-methylimidazol-4-yl]methyl-trimethylazanium

C16H18F3N4+ — CID 87441371

IUPAC[3-[2-cyano-4-(trifluoromethyl)phenyl]-5-methylimidazol-4-yl]methyl-trimethylazanium
SMILESCc1ncn(-c2ccc(C(F)(F)F)cc2C#N)c1C[N+](C)(C)C
InChIInChI=1S/C16H18F3N4/c1-11-15(9-23(2,3)4)22(10-21-11)14-6-5-13(16(17,18)19)7-12(14)8-20/h5-7,10H,9H2,1-4H3/q+1
InChIKeySYXOWEJYMYNALQ-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.28
Rot. Bonds3

About [3-[2-cyano-4-(trifluoromethyl)phenyl]-5-methylimidazol-4-yl]methyl-trimethylazanium

[3-[2-cyano-4-(trifluoromethyl)phenyl]-5-methylimidazol-4-yl]methyl-trimethylazanium (PubChem CID 87441371) has the molecular formula C16H18F3N4+ and a molecular weight of 323.34 g/mol. Its IUPAC name is [3-[2-cyano-4-(trifluoromethyl)phenyl]-5-methylimidazol-4-yl]methyl-trimethylazanium.

Molecular Properties

Compound Name[3-[2-cyano-4-(trifluoromethyl)phenyl]-5-methylimidazol-4-yl]methyl-trimethylazanium
PubChem CID87441371
Molecular FormulaC16H18F3N4+
Molecular Weight323.34 g/mol
Exact Mass323.15
IUPAC Name[3-[2-cyano-4-(trifluoromethyl)phenyl]-5-methylimidazol-4-yl]methyl-trimethylazanium
SMILESCc1ncn(-c2ccc(C(F)(F)F)cc2C#N)c1C[N+](C)(C)C
InChIInChI=1S/C16H18F3N4/c1-11-15(9-23(2,3)4)22(10-21-11)14-6-5-13(16(17,18)19)7-12(14)8-20/h5-7,10H,9H2,1-4H3/q+1
InChIKeySYXOWEJYMYNALQ-UHFFFAOYSA-N
XLogP3.28
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-cyano-4-(trifluoromethyl)phenyl]-5-methylimidazol-4-yl]methyl-trimethylazanium?
The IUPAC name of [3-[2-cyano-4-(trifluoromethyl)phenyl]-5-methylimidazol-4-yl]methyl-trimethylazanium (CID 87441371) is [3-[2-cyano-4-(trifluoromethyl)phenyl]-5-methylimidazol-4-yl]methyl-trimethylazanium.
What is the SMILES notation for [3-[2-cyano-4-(trifluoromethyl)phenyl]-5-methylimidazol-4-yl]methyl-trimethylazanium?
The canonical SMILES for [3-[2-cyano-4-(trifluoromethyl)phenyl]-5-methylimidazol-4-yl]methyl-trimethylazanium is Cc1ncn(-c2ccc(C(F)(F)F)cc2C#N)c1C[N+](C)(C)C.
What is the InChIKey of [3-[2-cyano-4-(trifluoromethyl)phenyl]-5-methylimidazol-4-yl]methyl-trimethylazanium?
The InChIKey is SYXOWEJYMYNALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N4/c1-11-15(9-23(2,3)4)22(10-21-11)14-6-5-13(16(17,18)19)7-12(14)8-20/h5-7,10H,9H2,1-4H3/q+1.
What are the key properties of [3-[2-cyano-4-(trifluoromethyl)phenyl]-5-methylimidazol-4-yl]methyl-trimethylazanium?
[3-[2-cyano-4-(trifluoromethyl)phenyl]-5-methylimidazol-4-yl]methyl-trimethylazanium has a molecular weight of 323.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-cyano-4-(trifluoromethyl)phenyl]-5-methylimidazol-4-yl]methyl-trimethylazanium is sourced from PubChem (CID 87441371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).