2-[2-methoxy-4-[6-(trifluoromethylsulfonyl)-1H-benzimidazol-2-yl]phenoxy]acetonitrile

C17H12F3N3O4S — CID 78816092

IUPAC2-[2-methoxy-4-[6-(trifluoromethylsulfonyl)-1H-benzimidazol-2-yl]phenoxy]acetonitrile
SMILESCOc1cc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)ccc1OCC#N
InChIInChI=1S/C17H12F3N3O4S/c1-26-15-8-10(2-5-14(15)27-7-6-21)16-22-12-4-3-11(9-13(12)23-16)28(24,25)17(18,19)20/h2-5,8-9H,7H2,1H3,(H,22,23)
InChIKeyJYJZXZXFEJTCOA-UHFFFAOYSA-N
MW411.36 g/mol
LogP3.43
Rot. Bonds5

About 2-[2-methoxy-4-[6-(trifluoromethylsulfonyl)-1H-benzimidazol-2-yl]phenoxy]acetonitrile

2-[2-methoxy-4-[6-(trifluoromethylsulfonyl)-1H-benzimidazol-2-yl]phenoxy]acetonitrile (PubChem CID 78816092) has the molecular formula C17H12F3N3O4S and a molecular weight of 411.36 g/mol. Its IUPAC name is 2-[2-methoxy-4-[6-(trifluoromethylsulfonyl)-1H-benzimidazol-2-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-[6-(trifluoromethylsulfonyl)-1H-benzimidazol-2-yl]phenoxy]acetonitrile
PubChem CID78816092
Molecular FormulaC17H12F3N3O4S
Molecular Weight411.36 g/mol
Exact Mass411.05
IUPAC Name2-[2-methoxy-4-[6-(trifluoromethylsulfonyl)-1H-benzimidazol-2-yl]phenoxy]acetonitrile
SMILESCOc1cc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)ccc1OCC#N
InChIInChI=1S/C17H12F3N3O4S/c1-26-15-8-10(2-5-14(15)27-7-6-21)16-22-12-4-3-11(9-13(12)23-16)28(24,25)17(18,19)20/h2-5,8-9H,7H2,1H3,(H,22,23)
InChIKeyJYJZXZXFEJTCOA-UHFFFAOYSA-N
XLogP3.43
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[6-(trifluoromethylsulfonyl)-1H-benzimidazol-2-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-methoxy-4-[6-(trifluoromethylsulfonyl)-1H-benzimidazol-2-yl]phenoxy]acetonitrile (CID 78816092) is 2-[2-methoxy-4-[6-(trifluoromethylsulfonyl)-1H-benzimidazol-2-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-4-[6-(trifluoromethylsulfonyl)-1H-benzimidazol-2-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-methoxy-4-[6-(trifluoromethylsulfonyl)-1H-benzimidazol-2-yl]phenoxy]acetonitrile is COc1cc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)ccc1OCC#N.
What is the InChIKey of 2-[2-methoxy-4-[6-(trifluoromethylsulfonyl)-1H-benzimidazol-2-yl]phenoxy]acetonitrile?
The InChIKey is JYJZXZXFEJTCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4S/c1-26-15-8-10(2-5-14(15)27-7-6-21)16-22-12-4-3-11(9-13(12)23-16)28(24,25)17(18,19)20/h2-5,8-9H,7H2,1H3,(H,22,23).
What are the key properties of 2-[2-methoxy-4-[6-(trifluoromethylsulfonyl)-1H-benzimidazol-2-yl]phenoxy]acetonitrile?
2-[2-methoxy-4-[6-(trifluoromethylsulfonyl)-1H-benzimidazol-2-yl]phenoxy]acetonitrile has a molecular weight of 411.36 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[6-(trifluoromethylsulfonyl)-1H-benzimidazol-2-yl]phenoxy]acetonitrile is sourced from PubChem (CID 78816092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).