2-[[3-methyl-4-(1,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

C16H14F3N3O2S — CID 22397850

IUPAC2-[[3-methyl-4-(1,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
SMILESCc1c(OC(F)C(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H14F3N3O2S/c1-9-12(20-7-6-13(9)24-15(19)14(17)18)8-25(23)16-21-10-4-2-3-5-11(10)22-16/h2-7,14-15H,8H2,1H3,(H,21,22)
InChIKeyOWEASSGJBITRGQ-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.51
Rot. Bonds6

About 2-[[3-methyl-4-(1,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

2-[[3-methyl-4-(1,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (PubChem CID 22397850) has the molecular formula C16H14F3N3O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is 2-[[3-methyl-4-(1,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[3-methyl-4-(1,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
PubChem CID22397850
Molecular FormulaC16H14F3N3O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name2-[[3-methyl-4-(1,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
SMILESCc1c(OC(F)C(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H14F3N3O2S/c1-9-12(20-7-6-13(9)24-15(19)14(17)18)8-25(23)16-21-10-4-2-3-5-11(10)22-16/h2-7,14-15H,8H2,1H3,(H,21,22)
InChIKeyOWEASSGJBITRGQ-UHFFFAOYSA-N
XLogP3.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(R)-[3-methyl-4-(1,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 66971491
[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol
CID 154535970
bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);sulfane
CID 87220564
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydrate
CID 19598444
methanamine;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 142854195
2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;propan-2-amine
CID 50923452
CID 67620713
CID 67620713
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 5029
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;1H-pyrrole
CID 141271129
C18H21N3NaO3S
CID 131849629
ethane-1,2-diol;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydrate
CID 53356984
disodium;hydride;2-[(S)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173085886

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-(1,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The IUPAC name of 2-[[3-methyl-4-(1,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (CID 22397850) is 2-[[3-methyl-4-(1,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[3-methyl-4-(1,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for 2-[[3-methyl-4-(1,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is Cc1c(OC(F)C(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[3-methyl-4-(1,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The InChIKey is OWEASSGJBITRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S/c1-9-12(20-7-6-13(9)24-15(19)14(17)18)8-25(23)16-21-10-4-2-3-5-11(10)22-16/h2-7,14-15H,8H2,1H3,(H,21,22).
What are the key properties of 2-[[3-methyl-4-(1,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
2-[[3-methyl-4-(1,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole has a molecular weight of 369.37 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(1,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 22397850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).