4,5-difluoro-3-(1H-pyrrol-2-ylmethyl)-1H-benzimidazol-2-one

C12H9F2N3O — CID 110491294

IUPAC4,5-difluoro-3-(1H-pyrrol-2-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(F)c(F)c2n1Cc1ccc[nH]1
InChIInChI=1S/C12H9F2N3O/c13-8-3-4-9-11(10(8)14)17(12(18)16-9)6-7-2-1-5-15-7/h1-5,15H,6H2,(H,16,18)
InChIKeySPKXHBAAPPIUOH-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.98
Rot. Bonds2

About 4,5-difluoro-3-(1H-pyrrol-2-ylmethyl)-1H-benzimidazol-2-one

4,5-difluoro-3-(1H-pyrrol-2-ylmethyl)-1H-benzimidazol-2-one (PubChem CID 110491294) has the molecular formula C12H9F2N3O and a molecular weight of 249.22 g/mol. Its IUPAC name is 4,5-difluoro-3-(1H-pyrrol-2-ylmethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4,5-difluoro-3-(1H-pyrrol-2-ylmethyl)-1H-benzimidazol-2-one
PubChem CID110491294
Molecular FormulaC12H9F2N3O
Molecular Weight249.22 g/mol
Exact Mass249.07
IUPAC Name4,5-difluoro-3-(1H-pyrrol-2-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(F)c(F)c2n1Cc1ccc[nH]1
InChIInChI=1S/C12H9F2N3O/c13-8-3-4-9-11(10(8)14)17(12(18)16-9)6-7-2-1-5-15-7/h1-5,15H,6H2,(H,16,18)
InChIKeySPKXHBAAPPIUOH-UHFFFAOYSA-N
XLogP1.98
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-difluoro-3-[2-(2-hydroxyethoxy)ethyl]-1H-benzimidazol-2-one
CID 110491289
4,5-difluoro-3-methyl-1H-benzimidazol-2-one
CID 83415019
3-benzyl-4-fluoro-1H-benzimidazol-2-one
CID 83415339
4,5-difluoro-3-propan-2-yl-1H-benzimidazol-2-one
CID 83418165
3-[(3-chlorophenyl)methyl]-4-fluoro-1H-benzimidazol-2-one
CID 117209019
3-(2,6-dimethylphenyl)-4,5-difluoro-1H-benzimidazol-2-one
CID 110491340
3-(3,5-dimethylphenyl)-4,5-difluoro-1H-benzimidazol-2-one
CID 110491336
3-cyclopropyl-4,5-difluoro-1H-benzimidazol-2-one
CID 83415043
4-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one
CID 117209050
3-cycloheptyl-4,5-difluoro-1H-benzimidazol-2-one
CID 110491329
2-(6,7-difluoro-2-oxo-3H-benzimidazol-1-yl)butanoic acid
CID 110491281
3-(3,4-dimethylphenyl)-4,5-difluoro-1H-benzimidazol-2-one
CID 110491335

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3-(1H-pyrrol-2-ylmethyl)-1H-benzimidazol-2-one?
The IUPAC name of 4,5-difluoro-3-(1H-pyrrol-2-ylmethyl)-1H-benzimidazol-2-one (CID 110491294) is 4,5-difluoro-3-(1H-pyrrol-2-ylmethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 4,5-difluoro-3-(1H-pyrrol-2-ylmethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 4,5-difluoro-3-(1H-pyrrol-2-ylmethyl)-1H-benzimidazol-2-one is O=c1[nH]c2ccc(F)c(F)c2n1Cc1ccc[nH]1.
What is the InChIKey of 4,5-difluoro-3-(1H-pyrrol-2-ylmethyl)-1H-benzimidazol-2-one?
The InChIKey is SPKXHBAAPPIUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O/c13-8-3-4-9-11(10(8)14)17(12(18)16-9)6-7-2-1-5-15-7/h1-5,15H,6H2,(H,16,18).
What are the key properties of 4,5-difluoro-3-(1H-pyrrol-2-ylmethyl)-1H-benzimidazol-2-one?
4,5-difluoro-3-(1H-pyrrol-2-ylmethyl)-1H-benzimidazol-2-one has a molecular weight of 249.22 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-(1H-pyrrol-2-ylmethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 110491294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).