1-ethyl-5-(1,1,2,3,3,3-hexafluoropropylsulfonyl)-2-methylbenzimidazole

C13H12F6N2O2S — CID 660547

IUPAC1-ethyl-5-(1,1,2,3,3,3-hexafluoropropylsulfonyl)-2-methylbenzimidazole
SMILESCCn1c(C)nc2cc(S(=O)(=O)C(F)(F)C(F)C(F)(F)F)ccc21
InChIInChI=1S/C13H12F6N2O2S/c1-3-21-7(2)20-9-6-8(4-5-10(9)21)24(22,23)13(18,19)11(14)12(15,16)17/h4-6,11H,3H2,1-2H3
InChIKeyQAYZZIOKQQPPEG-UHFFFAOYSA-N
MW374.31 g/mol
LogP3.63
Rot. Bonds4

About 1-ethyl-5-(1,1,2,3,3,3-hexafluoropropylsulfonyl)-2-methylbenzimidazole

1-ethyl-5-(1,1,2,3,3,3-hexafluoropropylsulfonyl)-2-methylbenzimidazole (PubChem CID 660547) has the molecular formula C13H12F6N2O2S and a molecular weight of 374.31 g/mol. Its IUPAC name is 1-ethyl-5-(1,1,2,3,3,3-hexafluoropropylsulfonyl)-2-methylbenzimidazole.

Molecular Properties

Compound Name1-ethyl-5-(1,1,2,3,3,3-hexafluoropropylsulfonyl)-2-methylbenzimidazole
PubChem CID660547
Molecular FormulaC13H12F6N2O2S
Molecular Weight374.31 g/mol
Exact Mass374.05
IUPAC Name1-ethyl-5-(1,1,2,3,3,3-hexafluoropropylsulfonyl)-2-methylbenzimidazole
SMILESCCn1c(C)nc2cc(S(=O)(=O)C(F)(F)C(F)C(F)(F)F)ccc21
InChIInChI=1S/C13H12F6N2O2S/c1-3-21-7(2)20-9-6-8(4-5-10(9)21)24(22,23)13(18,19)11(14)12(15,16)17/h4-6,11H,3H2,1-2H3
InChIKeyQAYZZIOKQQPPEG-UHFFFAOYSA-N
XLogP3.63
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(1,1,2,3,3,3-hexafluoropropylsulfonyl)-2-methylbenzimidazole?
The IUPAC name of 1-ethyl-5-(1,1,2,3,3,3-hexafluoropropylsulfonyl)-2-methylbenzimidazole (CID 660547) is 1-ethyl-5-(1,1,2,3,3,3-hexafluoropropylsulfonyl)-2-methylbenzimidazole.
What is the SMILES notation for 1-ethyl-5-(1,1,2,3,3,3-hexafluoropropylsulfonyl)-2-methylbenzimidazole?
The canonical SMILES for 1-ethyl-5-(1,1,2,3,3,3-hexafluoropropylsulfonyl)-2-methylbenzimidazole is CCn1c(C)nc2cc(S(=O)(=O)C(F)(F)C(F)C(F)(F)F)ccc21.
What is the InChIKey of 1-ethyl-5-(1,1,2,3,3,3-hexafluoropropylsulfonyl)-2-methylbenzimidazole?
The InChIKey is QAYZZIOKQQPPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6N2O2S/c1-3-21-7(2)20-9-6-8(4-5-10(9)21)24(22,23)13(18,19)11(14)12(15,16)17/h4-6,11H,3H2,1-2H3.
What are the key properties of 1-ethyl-5-(1,1,2,3,3,3-hexafluoropropylsulfonyl)-2-methylbenzimidazole?
1-ethyl-5-(1,1,2,3,3,3-hexafluoropropylsulfonyl)-2-methylbenzimidazole has a molecular weight of 374.31 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(1,1,2,3,3,3-hexafluoropropylsulfonyl)-2-methylbenzimidazole is sourced from PubChem (CID 660547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).