1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydrobenzimidazole

C8H9F3N2O2S — CID 141187161

IUPAC1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydrobenzimidazole
SMILESO=S(=O)(n1cnc2c1CCCC2)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2S/c9-8(10,11)16(14,15)13-5-12-6-3-1-2-4-7(6)13/h5H,1-4H2
InChIKeyUJEZIYZQABFFRF-UHFFFAOYSA-N
MW254.23 g/mol
LogP1.46
Rot. Bonds1

About 1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydrobenzimidazole

1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 141187161) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydrobenzimidazole
PubChem CID141187161
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydrobenzimidazole
SMILESO=S(=O)(n1cnc2c1CCCC2)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2S/c9-8(10,11)16(14,15)13-5-12-6-3-1-2-4-7(6)13/h5H,1-4H2
InChIKeyUJEZIYZQABFFRF-UHFFFAOYSA-N
XLogP1.46
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydrobenzimidazole (CID 141187161) is 1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydrobenzimidazole is O=S(=O)(n1cnc2c1CCCC2)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is UJEZIYZQABFFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c9-8(10,11)16(14,15)13-5-12-6-3-1-2-4-7(6)13/h5H,1-4H2.
What are the key properties of 1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydrobenzimidazole?
1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 254.23 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 141187161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).