1H-benzimidazol-2-yl-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-phosphanylsulfanium

C16H16F3N3OPS+ — CID 163985176

IUPAC1H-benzimidazol-2-yl-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-phosphanylsulfanium
SMILESCc1c(OCC(F)(F)F)ccnc1C[S+](P)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H16F3N3OPS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-25(24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9,24H2,1H3,(H,21,22)/q+1
InChIKeyTVQXOUMSMYLTQX-UHFFFAOYSA-N
MW386.36 g/mol
LogP4.17
Rot. Bonds5

About 1H-benzimidazol-2-yl-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-phosphanylsulfanium

1H-benzimidazol-2-yl-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-phosphanylsulfanium (PubChem CID 163985176) has the molecular formula C16H16F3N3OPS+ and a molecular weight of 386.36 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-phosphanylsulfanium.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-phosphanylsulfanium
PubChem CID163985176
Molecular FormulaC16H16F3N3OPS+
Molecular Weight386.36 g/mol
Exact Mass386.07
IUPAC Name1H-benzimidazol-2-yl-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-phosphanylsulfanium
SMILESCc1c(OCC(F)(F)F)ccnc1C[S+](P)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H16F3N3OPS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-25(24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9,24H2,1H3,(H,21,22)/q+1
InChIKeyTVQXOUMSMYLTQX-UHFFFAOYSA-N
XLogP4.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]-1H-benzimidazole
CID 169437833
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
1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 70296678
N-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-1H-benzimidazole-2-sulfonamide
CID 67380172
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;1H-pyrrole
CID 141271129
2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;propan-2-amine
CID 50923452
ethane-1,2-diol;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydrate
CID 53356984
potassium;hydrogen carbonate;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 71474489
1-azido-3-methylbutane;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 163813815
[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanol
CID 11229760

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-phosphanylsulfanium?
The IUPAC name of 1H-benzimidazol-2-yl-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-phosphanylsulfanium (CID 163985176) is 1H-benzimidazol-2-yl-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-phosphanylsulfanium.
What is the SMILES notation for 1H-benzimidazol-2-yl-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-phosphanylsulfanium?
The canonical SMILES for 1H-benzimidazol-2-yl-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-phosphanylsulfanium is Cc1c(OCC(F)(F)F)ccnc1C[S+](P)c1nc2ccccc2[nH]1.
What is the InChIKey of 1H-benzimidazol-2-yl-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-phosphanylsulfanium?
The InChIKey is TVQXOUMSMYLTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3OPS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-25(24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9,24H2,1H3,(H,21,22)/q+1.
What are the key properties of 1H-benzimidazol-2-yl-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-phosphanylsulfanium?
1H-benzimidazol-2-yl-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-phosphanylsulfanium has a molecular weight of 386.36 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-phosphanylsulfanium is sourced from PubChem (CID 163985176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).