ethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

C17H16F3N3OS — CID 142854155

IUPACethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESC=C.FC(F)(F)COc1ccnc(CSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C15H12F3N3OS.C2H4/c16-15(17,18)9-22-11-5-6-19-10(7-11)8-23-14-20-12-3-1-2-4-13(12)21-14;1-2/h1-7H,8-9H2,(H,20,21);1-2H2
InChIKeyZCWRFCMOXCTMFC-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.99
Rot. Bonds5

About ethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

ethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 142854155) has the molecular formula C17H16F3N3OS and a molecular weight of 367.40 g/mol. Its IUPAC name is ethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Nameethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
PubChem CID142854155
Molecular FormulaC17H16F3N3OS
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Nameethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESC=C.FC(F)(F)COc1ccnc(CSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C15H12F3N3OS.C2H4/c16-15(17,18)9-22-11-5-6-19-10(7-11)8-23-14-20-12-3-1-2-4-13(12)21-14;1-2/h1-7H,8-9H2,(H,20,21);1-2H2
InChIKeyZCWRFCMOXCTMFC-UHFFFAOYSA-N
XLogP4.99
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfanyl]-1H-thieno[3,4-d]imidazole
CID 14721623
2-[[4-[(5,5-difluoro-1,3-dioxan-2-yl)methoxy]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;hydrate
CID 143658452
2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 54362469
1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 70296678
2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 54348236
2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-benzimidazole
CID 11822979
2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 54488497
2-(1H-benzimidazol-2-ylsulfanylmethyl)pyridin-3-ol;dihydrochloride
CID 44662613
2-[[3-methyl-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 10385388
[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanol
CID 14902011
2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 10733824
2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 70473266

Frequently Asked Questions

What is the IUPAC name of ethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of ethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (CID 142854155) is ethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for ethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for ethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is C=C.FC(F)(F)COc1ccnc(CSc2nc3ccccc3[nH]2)c1.
What is the InChIKey of ethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is ZCWRFCMOXCTMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3OS.C2H4/c16-15(17,18)9-22-11-5-6-19-10(7-11)8-23-14-20-12-3-1-2-4-13(12)21-14;1-2/h1-7H,8-9H2,(H,20,21);1-2H2.
What are the key properties of ethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
ethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 367.40 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 142854155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).