3-methyl-4-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]-1H-benzimidazol-2-one

C13H13F6N3O — CID 89091884

IUPAC3-methyl-4-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cccc(N(CCC(F)(F)F)CC(F)(F)F)c21
InChIInChI=1S/C13H13F6N3O/c1-21-10-8(20-11(21)23)3-2-4-9(10)22(7-13(17,18)19)6-5-12(14,15)16/h2-4H,5-7H2,1H3,(H,20,23)
InChIKeyBZRLFRNEJOIITB-UHFFFAOYSA-N
MW341.26 g/mol
LogP3.19
Rot. Bonds4

About 3-methyl-4-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]-1H-benzimidazol-2-one

3-methyl-4-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]-1H-benzimidazol-2-one (PubChem CID 89091884) has the molecular formula C13H13F6N3O and a molecular weight of 341.26 g/mol. Its IUPAC name is 3-methyl-4-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-methyl-4-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]-1H-benzimidazol-2-one
PubChem CID89091884
Molecular FormulaC13H13F6N3O
Molecular Weight341.26 g/mol
Exact Mass341.10
IUPAC Name3-methyl-4-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cccc(N(CCC(F)(F)F)CC(F)(F)F)c21
InChIInChI=1S/C13H13F6N3O/c1-21-10-8(20-11(21)23)3-2-4-9(10)22(7-13(17,18)19)6-5-12(14,15)16/h2-4H,5-7H2,1H3,(H,20,23)
InChIKeyBZRLFRNEJOIITB-UHFFFAOYSA-N
XLogP3.19
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]-1H-benzimidazol-2-one?
The IUPAC name of 3-methyl-4-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]-1H-benzimidazol-2-one (CID 89091884) is 3-methyl-4-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-methyl-4-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]-1H-benzimidazol-2-one?
The canonical SMILES for 3-methyl-4-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2cccc(N(CCC(F)(F)F)CC(F)(F)F)c21.
What is the InChIKey of 3-methyl-4-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]-1H-benzimidazol-2-one?
The InChIKey is BZRLFRNEJOIITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6N3O/c1-21-10-8(20-11(21)23)3-2-4-9(10)22(7-13(17,18)19)6-5-12(14,15)16/h2-4H,5-7H2,1H3,(H,20,23).
What are the key properties of 3-methyl-4-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]-1H-benzimidazol-2-one?
3-methyl-4-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]-1H-benzimidazol-2-one has a molecular weight of 341.26 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]-1H-benzimidazol-2-one is sourced from PubChem (CID 89091884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).