3-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzonitrile

C12H8F3N3O — CID 165135117

IUPAC3-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzonitrile
SMILESCOc1cc(C#N)ccc1-c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C12H8F3N3O/c1-19-9-4-7(5-16)2-3-8(9)11-17-6-10(18-11)12(13,14)15/h2-4,6H,1H3,(H,17,18)
InChIKeyJJKZUGILNGWPBU-UHFFFAOYSA-N
MW267.21 g/mol
LogP2.98
Rot. Bonds2

About 3-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzonitrile

3-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzonitrile (PubChem CID 165135117) has the molecular formula C12H8F3N3O and a molecular weight of 267.21 g/mol. Its IUPAC name is 3-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzonitrile
PubChem CID165135117
Molecular FormulaC12H8F3N3O
Molecular Weight267.21 g/mol
Exact Mass267.06
IUPAC Name3-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzonitrile
SMILESCOc1cc(C#N)ccc1-c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C12H8F3N3O/c1-19-9-4-7(5-16)2-3-8(9)11-17-6-10(18-11)12(13,14)15/h2-4,6H,1H3,(H,17,18)
InChIKeyJJKZUGILNGWPBU-UHFFFAOYSA-N
XLogP2.98
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzonitrile?
The IUPAC name of 3-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzonitrile (CID 165135117) is 3-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzonitrile?
The canonical SMILES for 3-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzonitrile is COc1cc(C#N)ccc1-c1ncc(C(F)(F)F)[nH]1.
What is the InChIKey of 3-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzonitrile?
The InChIKey is JJKZUGILNGWPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O/c1-19-9-4-7(5-16)2-3-8(9)11-17-6-10(18-11)12(13,14)15/h2-4,6H,1H3,(H,17,18).
What are the key properties of 3-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzonitrile?
3-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzonitrile has a molecular weight of 267.21 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzonitrile is sourced from PubChem (CID 165135117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).