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

C16H16F3N3OS — CID 90995162

IUPAC2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-2,3-dihydro-1H-benzimidazole
SMILESCc1c(OCC(F)(F)F)ccnc1CSC1Nc2ccccc2N1
InChIInChI=1S/C16H16F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7,15,21-22H,8-9H2,1H3
InChIKeyIWJVNMKGCFAREB-UHFFFAOYSA-N
MW355.39 g/mol
LogP4.39
Rot. Bonds5

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

2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-2,3-dihydro-1H-benzimidazole (PubChem CID 90995162) has the molecular formula C16H16F3N3OS and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-2,3-dihydro-1H-benzimidazole.

Molecular Properties

Compound Name2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-2,3-dihydro-1H-benzimidazole
PubChem CID90995162
Molecular FormulaC16H16F3N3OS
Molecular Weight355.39 g/mol
Exact Mass355.10
IUPAC Name2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-2,3-dihydro-1H-benzimidazole
SMILESCc1c(OCC(F)(F)F)ccnc1CSC1Nc2ccccc2N1
InChIInChI=1S/C16H16F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7,15,21-22H,8-9H2,1H3
InChIKeyIWJVNMKGCFAREB-UHFFFAOYSA-N
XLogP4.39
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-2,3-dihydro-1H-benzimidazole?
The IUPAC name of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-2,3-dihydro-1H-benzimidazole (CID 90995162) is 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-2,3-dihydro-1H-benzimidazole.
What is the SMILES notation for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-2,3-dihydro-1H-benzimidazole?
The canonical SMILES for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-2,3-dihydro-1H-benzimidazole is Cc1c(OCC(F)(F)F)ccnc1CSC1Nc2ccccc2N1.
What is the InChIKey of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-2,3-dihydro-1H-benzimidazole?
The InChIKey is IWJVNMKGCFAREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7,15,21-22H,8-9H2,1H3.
What are the key properties of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-2,3-dihydro-1H-benzimidazole?
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-2,3-dihydro-1H-benzimidazole has a molecular weight of 355.39 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-2,3-dihydro-1H-benzimidazole is sourced from PubChem (CID 90995162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).