[3-[2-methyl-4-(trifluoromethyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate

C16H10F6N2O3S — CID 86650923

IUPAC[3-[2-methyl-4-(trifluoromethyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate
SMILESCc1nc2c(C(F)(F)F)cccc2n1-c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C16H10F6N2O3S/c1-9-23-14-12(15(17,18)19)6-3-7-13(14)24(9)10-4-2-5-11(8-10)27-28(25,26)16(20,21)22/h2-8H,1H3
InChIKeyWHGAIAYGYRWDKN-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.58
Rot. Bonds3

About [3-[2-methyl-4-(trifluoromethyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate

[3-[2-methyl-4-(trifluoromethyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate (PubChem CID 86650923) has the molecular formula C16H10F6N2O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is [3-[2-methyl-4-(trifluoromethyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-methyl-4-(trifluoromethyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate
PubChem CID86650923
Molecular FormulaC16H10F6N2O3S
Molecular Weight424.32 g/mol
Exact Mass424.03
IUPAC Name[3-[2-methyl-4-(trifluoromethyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate
SMILESCc1nc2c(C(F)(F)F)cccc2n1-c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C16H10F6N2O3S/c1-9-23-14-12(15(17,18)19)6-3-7-13(14)24(9)10-4-2-5-11(8-10)27-28(25,26)16(20,21)22/h2-8H,1H3
InChIKeyWHGAIAYGYRWDKN-UHFFFAOYSA-N
XLogP4.58
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-methyl-4-(trifluoromethyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-methyl-4-(trifluoromethyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate (CID 86650923) is [3-[2-methyl-4-(trifluoromethyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-methyl-4-(trifluoromethyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-methyl-4-(trifluoromethyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate is Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [3-[2-methyl-4-(trifluoromethyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is WHGAIAYGYRWDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N2O3S/c1-9-23-14-12(15(17,18)19)6-3-7-13(14)24(9)10-4-2-5-11(8-10)27-28(25,26)16(20,21)22/h2-8H,1H3.
What are the key properties of [3-[2-methyl-4-(trifluoromethyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate?
[3-[2-methyl-4-(trifluoromethyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 424.32 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-methyl-4-(trifluoromethyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86650923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).