1-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]-N-methyl-N-(methylsulfonylmethyl)methanamine

C13H13F6N3O2S — CID 134457910

IUPAC1-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]-N-methyl-N-(methylsulfonylmethyl)methanamine
SMILESCN(Cc1nc2c(C(F)(F)F)cc(C(F)(F)F)cc2[nH]1)CS(C)(=O)=O
InChIInChI=1S/C13H13F6N3O2S/c1-22(6-25(2,23)24)5-10-20-9-4-7(12(14,15)16)3-8(11(9)21-10)13(17,18)19/h3-4H,5-6H2,1-2H3,(H,20,21)
InChIKeyUHZUJFOMSVNSTA-UHFFFAOYSA-N
MW389.32 g/mol
LogP3.03
Rot. Bonds4

About 1-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]-N-methyl-N-(methylsulfonylmethyl)methanamine

1-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]-N-methyl-N-(methylsulfonylmethyl)methanamine (PubChem CID 134457910) has the molecular formula C13H13F6N3O2S and a molecular weight of 389.32 g/mol. Its IUPAC name is 1-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]-N-methyl-N-(methylsulfonylmethyl)methanamine.

Molecular Properties

Compound Name1-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]-N-methyl-N-(methylsulfonylmethyl)methanamine
PubChem CID134457910
Molecular FormulaC13H13F6N3O2S
Molecular Weight389.32 g/mol
Exact Mass389.06
IUPAC Name1-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]-N-methyl-N-(methylsulfonylmethyl)methanamine
SMILESCN(Cc1nc2c(C(F)(F)F)cc(C(F)(F)F)cc2[nH]1)CS(C)(=O)=O
InChIInChI=1S/C13H13F6N3O2S/c1-22(6-25(2,23)24)5-10-20-9-4-7(12(14,15)16)3-8(11(9)21-10)13(17,18)19/h3-4H,5-6H2,1-2H3,(H,20,21)
InChIKeyUHZUJFOMSVNSTA-UHFFFAOYSA-N
XLogP3.03
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]-N-methyl-N-(methylsulfonylmethyl)methanamine?
The IUPAC name of 1-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]-N-methyl-N-(methylsulfonylmethyl)methanamine (CID 134457910) is 1-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]-N-methyl-N-(methylsulfonylmethyl)methanamine.
What is the SMILES notation for 1-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]-N-methyl-N-(methylsulfonylmethyl)methanamine?
The canonical SMILES for 1-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]-N-methyl-N-(methylsulfonylmethyl)methanamine is CN(Cc1nc2c(C(F)(F)F)cc(C(F)(F)F)cc2[nH]1)CS(C)(=O)=O.
What is the InChIKey of 1-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]-N-methyl-N-(methylsulfonylmethyl)methanamine?
The InChIKey is UHZUJFOMSVNSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6N3O2S/c1-22(6-25(2,23)24)5-10-20-9-4-7(12(14,15)16)3-8(11(9)21-10)13(17,18)19/h3-4H,5-6H2,1-2H3,(H,20,21).
What are the key properties of 1-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]-N-methyl-N-(methylsulfonylmethyl)methanamine?
1-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]-N-methyl-N-(methylsulfonylmethyl)methanamine has a molecular weight of 389.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]-N-methyl-N-(methylsulfonylmethyl)methanamine is sourced from PubChem (CID 134457910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).