3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane

C23H34FN3O — CID 153345418

IUPAC3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane
SMILESCC.CCC(=O)CC(C)(C)C.Cc1nc2c(F)cc(C#N)cc2n1C1CCC1
InChIInChI=1S/C13H12FN3.C8H16O.C2H6/c1-8-16-13-11(14)5-9(7-15)6-12(13)17(8)10-3-2-4-10;1-5-7(9)6-8(2,3)4;1-2/h5-6,10H,2-4H2,1H3;5-6H2,1-4H3;1-2H3
InChIKeyURWXBYBMVGYYLD-UHFFFAOYSA-N
MW387.54 g/mol
LogP6.51
Rot. Bonds3

About 3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane

3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane (PubChem CID 153345418) has the molecular formula C23H34FN3O and a molecular weight of 387.54 g/mol. Its IUPAC name is 3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane.

Molecular Properties

Compound Name3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane
PubChem CID153345418
Molecular FormulaC23H34FN3O
Molecular Weight387.54 g/mol
Exact Mass387.27
IUPAC Name3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane
SMILESCC.CCC(=O)CC(C)(C)C.Cc1nc2c(F)cc(C#N)cc2n1C1CCC1
InChIInChI=1S/C13H12FN3.C8H16O.C2H6/c1-8-16-13-11(14)5-9(7-15)6-12(13)17(8)10-3-2-4-10;1-5-7(9)6-8(2,3)4;1-2/h5-6,10H,2-4H2,1H3;5-6H2,1-4H3;1-2H3
InChIKeyURWXBYBMVGYYLD-UHFFFAOYSA-N
XLogP6.51
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.54
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane?
The IUPAC name of 3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane (CID 153345418) is 3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane.
What is the SMILES notation for 3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane?
The canonical SMILES for 3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane is CC.CCC(=O)CC(C)(C)C.Cc1nc2c(F)cc(C#N)cc2n1C1CCC1.
What is the InChIKey of 3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane?
The InChIKey is URWXBYBMVGYYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3.C8H16O.C2H6/c1-8-16-13-11(14)5-9(7-15)6-12(13)17(8)10-3-2-4-10;1-5-7(9)6-8(2,3)4;1-2/h5-6,10H,2-4H2,1H3;5-6H2,1-4H3;1-2H3.
What are the key properties of 3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane?
3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane has a molecular weight of 387.54 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane is sourced from PubChem (CID 153345418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).