5-methyl-2-[6-(trifluoromethyl)-5,6-dihydro-1H-benzimidazol-2-yl]benzonitrile

C16H12F3N3 — CID 123225983

IUPAC5-methyl-2-[6-(trifluoromethyl)-5,6-dihydro-1H-benzimidazol-2-yl]benzonitrile
SMILESCc1ccc(-c2nc3c([nH]2)=CC(C(F)(F)F)CC=3)c(C#N)c1
InChIInChI=1S/C16H12F3N3/c1-9-2-4-12(10(6-9)8-20)15-21-13-5-3-11(16(17,18)19)7-14(13)22-15/h2,4-7,11H,3H2,1H3,(H,21,22)
InChIKeyKBMMADDBFPZRDY-UHFFFAOYSA-N
MW303.29 g/mol
LogP2.40
Rot. Bonds1

About 5-methyl-2-[6-(trifluoromethyl)-5,6-dihydro-1H-benzimidazol-2-yl]benzonitrile

5-methyl-2-[6-(trifluoromethyl)-5,6-dihydro-1H-benzimidazol-2-yl]benzonitrile (PubChem CID 123225983) has the molecular formula C16H12F3N3 and a molecular weight of 303.29 g/mol. Its IUPAC name is 5-methyl-2-[6-(trifluoromethyl)-5,6-dihydro-1H-benzimidazol-2-yl]benzonitrile.

Molecular Properties

Compound Name5-methyl-2-[6-(trifluoromethyl)-5,6-dihydro-1H-benzimidazol-2-yl]benzonitrile
PubChem CID123225983
Molecular FormulaC16H12F3N3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name5-methyl-2-[6-(trifluoromethyl)-5,6-dihydro-1H-benzimidazol-2-yl]benzonitrile
SMILESCc1ccc(-c2nc3c([nH]2)=CC(C(F)(F)F)CC=3)c(C#N)c1
InChIInChI=1S/C16H12F3N3/c1-9-2-4-12(10(6-9)8-20)15-21-13-5-3-11(16(17,18)19)7-14(13)22-15/h2,4-7,11H,3H2,1H3,(H,21,22)
InChIKeyKBMMADDBFPZRDY-UHFFFAOYSA-N
XLogP2.40
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[6-(trifluoromethyl)-5,6-dihydro-1H-benzimidazol-2-yl]benzonitrile?
The IUPAC name of 5-methyl-2-[6-(trifluoromethyl)-5,6-dihydro-1H-benzimidazol-2-yl]benzonitrile (CID 123225983) is 5-methyl-2-[6-(trifluoromethyl)-5,6-dihydro-1H-benzimidazol-2-yl]benzonitrile.
What is the SMILES notation for 5-methyl-2-[6-(trifluoromethyl)-5,6-dihydro-1H-benzimidazol-2-yl]benzonitrile?
The canonical SMILES for 5-methyl-2-[6-(trifluoromethyl)-5,6-dihydro-1H-benzimidazol-2-yl]benzonitrile is Cc1ccc(-c2nc3c([nH]2)=CC(C(F)(F)F)CC=3)c(C#N)c1.
What is the InChIKey of 5-methyl-2-[6-(trifluoromethyl)-5,6-dihydro-1H-benzimidazol-2-yl]benzonitrile?
The InChIKey is KBMMADDBFPZRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3/c1-9-2-4-12(10(6-9)8-20)15-21-13-5-3-11(16(17,18)19)7-14(13)22-15/h2,4-7,11H,3H2,1H3,(H,21,22).
What are the key properties of 5-methyl-2-[6-(trifluoromethyl)-5,6-dihydro-1H-benzimidazol-2-yl]benzonitrile?
5-methyl-2-[6-(trifluoromethyl)-5,6-dihydro-1H-benzimidazol-2-yl]benzonitrile has a molecular weight of 303.29 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[6-(trifluoromethyl)-5,6-dihydro-1H-benzimidazol-2-yl]benzonitrile is sourced from PubChem (CID 123225983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).