1,1,1-trifluoro-3-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)propan-2-one

C12H11F3N2O3S — CID 81455095

IUPAC1,1,1-trifluoro-3-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)propan-2-one
SMILESCn1c(CC(=O)C(F)(F)F)nc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C12H11F3N2O3S/c1-17-9-4-3-7(21(2,19)20)5-8(9)16-11(17)6-10(18)12(13,14)15/h3-5H,6H2,1-2H3
InChIKeyICTWTFJJDQJXML-UHFFFAOYSA-N
MW320.29 g/mol
LogP1.65
Rot. Bonds3

About 1,1,1-trifluoro-3-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)propan-2-one

1,1,1-trifluoro-3-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)propan-2-one (PubChem CID 81455095) has the molecular formula C12H11F3N2O3S and a molecular weight of 320.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)propan-2-one
PubChem CID81455095
Molecular FormulaC12H11F3N2O3S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Name1,1,1-trifluoro-3-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)propan-2-one
SMILESCn1c(CC(=O)C(F)(F)F)nc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C12H11F3N2O3S/c1-17-9-4-3-7(21(2,19)20)5-8(9)16-11(17)6-10(18)12(13,14)15/h3-5H,6H2,1-2H3
InChIKeyICTWTFJJDQJXML-UHFFFAOYSA-N
XLogP1.65
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,1-trifluoro-3-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)propan-2-one (CID 81455095) is 1,1,1-trifluoro-3-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)propan-2-one is Cn1c(CC(=O)C(F)(F)F)nc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 1,1,1-trifluoro-3-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)propan-2-one?
The InChIKey is ICTWTFJJDQJXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3S/c1-17-9-4-3-7(21(2,19)20)5-8(9)16-11(17)6-10(18)12(13,14)15/h3-5H,6H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)propan-2-one?
1,1,1-trifluoro-3-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)propan-2-one has a molecular weight of 320.29 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)propan-2-one is sourced from PubChem (CID 81455095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).