1-[4-methoxy-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone

C18H15F3N2O2S — CID 2798762

IUPAC1-[4-methoxy-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C18H15F3N2O2S/c1-10(24)11-3-6-16(25-2)12(7-11)9-26-17-22-14-5-4-13(18(19,20)21)8-15(14)23-17/h3-8H,9H2,1-2H3,(H,22,23)
InChIKeyGUQXGAXWJOUDOF-UHFFFAOYSA-N
MW380.39 g/mol
LogP5.09
Rot. Bonds5

About 1-[4-methoxy-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone

1-[4-methoxy-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone (PubChem CID 2798762) has the molecular formula C18H15F3N2O2S and a molecular weight of 380.39 g/mol. Its IUPAC name is 1-[4-methoxy-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone
PubChem CID2798762
Molecular FormulaC18H15F3N2O2S
Molecular Weight380.39 g/mol
Exact Mass380.08
IUPAC Name1-[4-methoxy-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C18H15F3N2O2S/c1-10(24)11-3-6-16(25-2)12(7-11)9-26-17-22-14-5-4-13(18(19,20)21)8-15(14)23-17/h3-8H,9H2,1-2H3,(H,22,23)
InChIKeyGUQXGAXWJOUDOF-UHFFFAOYSA-N
XLogP5.09
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone (CID 2798762) is 1-[4-methoxy-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 1-[4-methoxy-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone?
The InChIKey is GUQXGAXWJOUDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2S/c1-10(24)11-3-6-16(25-2)12(7-11)9-26-17-22-14-5-4-13(18(19,20)21)8-15(14)23-17/h3-8H,9H2,1-2H3,(H,22,23).
What are the key properties of 1-[4-methoxy-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone?
1-[4-methoxy-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone has a molecular weight of 380.39 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 2798762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).