1-(2,2-dimethylpropyl)-4-fluoro-5-hydroxy-3-methylbenzimidazol-2-one

C13H17FN2O2 — CID 66749167

IUPAC1-(2,2-dimethylpropyl)-4-fluoro-5-hydroxy-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(O)c(F)c21
InChIInChI=1S/C13H17FN2O2/c1-13(2,3)7-16-8-5-6-9(17)10(14)11(8)15(4)12(16)18/h5-6,17H,7H2,1-4H3
InChIKeyTXDBUTQFCJQALM-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.23
Rot. Bonds1

About 1-(2,2-dimethylpropyl)-4-fluoro-5-hydroxy-3-methylbenzimidazol-2-one

1-(2,2-dimethylpropyl)-4-fluoro-5-hydroxy-3-methylbenzimidazol-2-one (PubChem CID 66749167) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-fluoro-5-hydroxy-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-fluoro-5-hydroxy-3-methylbenzimidazol-2-one
PubChem CID66749167
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name1-(2,2-dimethylpropyl)-4-fluoro-5-hydroxy-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(O)c(F)c21
InChIInChI=1S/C13H17FN2O2/c1-13(2,3)7-16-8-5-6-9(17)10(14)11(8)15(4)12(16)18/h5-6,17H,7H2,1-4H3
InChIKeyTXDBUTQFCJQALM-UHFFFAOYSA-N
XLogP2.23
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4-fluoro-5-hydroxy-3-methylbenzimidazol-2-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-fluoro-5-hydroxy-3-methylbenzimidazol-2-one (CID 66749167) is 1-(2,2-dimethylpropyl)-4-fluoro-5-hydroxy-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-fluoro-5-hydroxy-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-fluoro-5-hydroxy-3-methylbenzimidazol-2-one is Cn1c(=O)n(CC(C)(C)C)c2ccc(O)c(F)c21.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-fluoro-5-hydroxy-3-methylbenzimidazol-2-one?
The InChIKey is TXDBUTQFCJQALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-13(2,3)7-16-8-5-6-9(17)10(14)11(8)15(4)12(16)18/h5-6,17H,7H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-4-fluoro-5-hydroxy-3-methylbenzimidazol-2-one?
1-(2,2-dimethylpropyl)-4-fluoro-5-hydroxy-3-methylbenzimidazol-2-one has a molecular weight of 252.29 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4-fluoro-5-hydroxy-3-methylbenzimidazol-2-one is sourced from PubChem (CID 66749167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).