4-[1-(oxan-4-yl)-4-(trifluoromethyl)imidazol-2-yl]benzonitrile

C16H14F3N3O — CID 172586680

IUPAC4-[1-(oxan-4-yl)-4-(trifluoromethyl)imidazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(C(F)(F)F)cn2C2CCOCC2)cc1
InChIInChI=1S/C16H14F3N3O/c17-16(18,19)14-10-22(13-5-7-23-8-6-13)15(21-14)12-3-1-11(9-20)2-4-12/h1-4,10,13H,5-8H2
InChIKeyKVIBBGZJGBXGOA-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.79
Rot. Bonds2

About 4-[1-(oxan-4-yl)-4-(trifluoromethyl)imidazol-2-yl]benzonitrile

4-[1-(oxan-4-yl)-4-(trifluoromethyl)imidazol-2-yl]benzonitrile (PubChem CID 172586680) has the molecular formula C16H14F3N3O and a molecular weight of 321.30 g/mol. Its IUPAC name is 4-[1-(oxan-4-yl)-4-(trifluoromethyl)imidazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(oxan-4-yl)-4-(trifluoromethyl)imidazol-2-yl]benzonitrile
PubChem CID172586680
Molecular FormulaC16H14F3N3O
Molecular Weight321.30 g/mol
Exact Mass321.11
IUPAC Name4-[1-(oxan-4-yl)-4-(trifluoromethyl)imidazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(C(F)(F)F)cn2C2CCOCC2)cc1
InChIInChI=1S/C16H14F3N3O/c17-16(18,19)14-10-22(13-5-7-23-8-6-13)15(21-14)12-3-1-11(9-20)2-4-12/h1-4,10,13H,5-8H2
InChIKeyKVIBBGZJGBXGOA-UHFFFAOYSA-N
XLogP3.79
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(oxan-4-yl)-4-(trifluoromethyl)imidazol-2-yl]benzonitrile?
The IUPAC name of 4-[1-(oxan-4-yl)-4-(trifluoromethyl)imidazol-2-yl]benzonitrile (CID 172586680) is 4-[1-(oxan-4-yl)-4-(trifluoromethyl)imidazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-(oxan-4-yl)-4-(trifluoromethyl)imidazol-2-yl]benzonitrile?
The canonical SMILES for 4-[1-(oxan-4-yl)-4-(trifluoromethyl)imidazol-2-yl]benzonitrile is N#Cc1ccc(-c2nc(C(F)(F)F)cn2C2CCOCC2)cc1.
What is the InChIKey of 4-[1-(oxan-4-yl)-4-(trifluoromethyl)imidazol-2-yl]benzonitrile?
The InChIKey is KVIBBGZJGBXGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O/c17-16(18,19)14-10-22(13-5-7-23-8-6-13)15(21-14)12-3-1-11(9-20)2-4-12/h1-4,10,13H,5-8H2.
What are the key properties of 4-[1-(oxan-4-yl)-4-(trifluoromethyl)imidazol-2-yl]benzonitrile?
4-[1-(oxan-4-yl)-4-(trifluoromethyl)imidazol-2-yl]benzonitrile has a molecular weight of 321.30 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(oxan-4-yl)-4-(trifluoromethyl)imidazol-2-yl]benzonitrile is sourced from PubChem (CID 172586680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).