4,6-difluoro-3-methyl-1-pyrrolidin-3-ylbenzimidazol-2-one

C12H13F2N3O — CID 84634890

IUPAC4,6-difluoro-3-methyl-1-pyrrolidin-3-ylbenzimidazol-2-one
SMILESCn1c(=O)n(C2CCNC2)c2cc(F)cc(F)c21
InChIInChI=1S/C12H13F2N3O/c1-16-11-9(14)4-7(13)5-10(11)17(12(16)18)8-2-3-15-6-8/h4-5,8,15H,2-3,6H2,1H3
InChIKeyKBTOCFPEEVYJRF-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.15
Rot. Bonds1

About 4,6-difluoro-3-methyl-1-pyrrolidin-3-ylbenzimidazol-2-one

4,6-difluoro-3-methyl-1-pyrrolidin-3-ylbenzimidazol-2-one (PubChem CID 84634890) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 4,6-difluoro-3-methyl-1-pyrrolidin-3-ylbenzimidazol-2-one.

Molecular Properties

Compound Name4,6-difluoro-3-methyl-1-pyrrolidin-3-ylbenzimidazol-2-one
PubChem CID84634890
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4,6-difluoro-3-methyl-1-pyrrolidin-3-ylbenzimidazol-2-one
SMILESCn1c(=O)n(C2CCNC2)c2cc(F)cc(F)c21
InChIInChI=1S/C12H13F2N3O/c1-16-11-9(14)4-7(13)5-10(11)17(12(16)18)8-2-3-15-6-8/h4-5,8,15H,2-3,6H2,1H3
InChIKeyKBTOCFPEEVYJRF-UHFFFAOYSA-N
XLogP1.15
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-methyl-1-pyrrolidin-3-ylbenzimidazol-2-one?
The IUPAC name of 4,6-difluoro-3-methyl-1-pyrrolidin-3-ylbenzimidazol-2-one (CID 84634890) is 4,6-difluoro-3-methyl-1-pyrrolidin-3-ylbenzimidazol-2-one.
What is the SMILES notation for 4,6-difluoro-3-methyl-1-pyrrolidin-3-ylbenzimidazol-2-one?
The canonical SMILES for 4,6-difluoro-3-methyl-1-pyrrolidin-3-ylbenzimidazol-2-one is Cn1c(=O)n(C2CCNC2)c2cc(F)cc(F)c21.
What is the InChIKey of 4,6-difluoro-3-methyl-1-pyrrolidin-3-ylbenzimidazol-2-one?
The InChIKey is KBTOCFPEEVYJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-16-11-9(14)4-7(13)5-10(11)17(12(16)18)8-2-3-15-6-8/h4-5,8,15H,2-3,6H2,1H3.
What are the key properties of 4,6-difluoro-3-methyl-1-pyrrolidin-3-ylbenzimidazol-2-one?
4,6-difluoro-3-methyl-1-pyrrolidin-3-ylbenzimidazol-2-one has a molecular weight of 253.25 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3-methyl-1-pyrrolidin-3-ylbenzimidazol-2-one is sourced from PubChem (CID 84634890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).