2-[[3-methyl-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

C17H15F4N3OS — CID 10385388

IUPAC2-[[3-methyl-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCc1cc(OCC(F)(F)C(F)F)cnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C17H15F4N3OS/c1-10-6-11(25-9-17(20,21)15(18)19)7-22-14(10)8-26-16-23-12-4-2-3-5-13(12)24-16/h2-7,15H,8-9H2,1H3,(H,23,24)
InChIKeyXWGIKWQMNDRDNM-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.84
Rot. Bonds7

About 2-[[3-methyl-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

2-[[3-methyl-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 10385388) has the molecular formula C17H15F4N3OS and a molecular weight of 385.39 g/mol. Its IUPAC name is 2-[[3-methyl-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[3-methyl-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
PubChem CID10385388
Molecular FormulaC17H15F4N3OS
Molecular Weight385.39 g/mol
Exact Mass385.09
IUPAC Name2-[[3-methyl-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCc1cc(OCC(F)(F)C(F)F)cnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C17H15F4N3OS/c1-10-6-11(25-9-17(20,21)15(18)19)7-22-14(10)8-26-16-23-12-4-2-3-5-13(12)24-16/h2-7,15H,8-9H2,1H3,(H,23,24)
InChIKeyXWGIKWQMNDRDNM-UHFFFAOYSA-N
XLogP4.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[3,5-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756432
ethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 142854155
2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 54348236
1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 70296678
2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 10853679
2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-benzimidazole
CID 11822979
2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756430
2-(1H-benzimidazol-2-ylsulfanylmethyl)pyridin-3-ol;dihydrochloride
CID 44662613
2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
CID 899259
2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 70353030
2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 10733824
2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 89147872

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[[3-methyl-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (CID 10385388) is 2-[[3-methyl-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[3-methyl-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[[3-methyl-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is Cc1cc(OCC(F)(F)C(F)F)cnc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[3-methyl-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is XWGIKWQMNDRDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3OS/c1-10-6-11(25-9-17(20,21)15(18)19)7-22-14(10)8-26-16-23-12-4-2-3-5-13(12)24-16/h2-7,15H,8-9H2,1H3,(H,23,24).
What are the key properties of 2-[[3-methyl-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
2-[[3-methyl-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 385.39 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 10385388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).