6-(4-methylimidazol-1-yl)-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carbonitrile

C12H10F3N3O — CID 69107043

IUPAC6-(4-methylimidazol-1-yl)-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carbonitrile
SMILESCc1cn(C2(OC(F)(F)F)C=CC=CC2C#N)cn1
InChIInChI=1S/C12H10F3N3O/c1-9-7-18(8-17-9)11(19-12(13,14)15)5-3-2-4-10(11)6-16/h2-5,7-8,10H,1H3
InChIKeySTFVYVULGLBSPM-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.65
Rot. Bonds2

About 6-(4-methylimidazol-1-yl)-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carbonitrile

6-(4-methylimidazol-1-yl)-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 69107043) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 6-(4-methylimidazol-1-yl)-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-(4-methylimidazol-1-yl)-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID69107043
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name6-(4-methylimidazol-1-yl)-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carbonitrile
SMILESCc1cn(C2(OC(F)(F)F)C=CC=CC2C#N)cn1
InChIInChI=1S/C12H10F3N3O/c1-9-7-18(8-17-9)11(19-12(13,14)15)5-3-2-4-10(11)6-16/h2-5,7-8,10H,1H3
InChIKeySTFVYVULGLBSPM-UHFFFAOYSA-N
XLogP2.65
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylimidazol-1-yl)-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-(4-methylimidazol-1-yl)-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carbonitrile (CID 69107043) is 6-(4-methylimidazol-1-yl)-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-(4-methylimidazol-1-yl)-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-(4-methylimidazol-1-yl)-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carbonitrile is Cc1cn(C2(OC(F)(F)F)C=CC=CC2C#N)cn1.
What is the InChIKey of 6-(4-methylimidazol-1-yl)-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is STFVYVULGLBSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c1-9-7-18(8-17-9)11(19-12(13,14)15)5-3-2-4-10(11)6-16/h2-5,7-8,10H,1H3.
What are the key properties of 6-(4-methylimidazol-1-yl)-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carbonitrile?
6-(4-methylimidazol-1-yl)-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 269.23 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylimidazol-1-yl)-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 69107043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).