4,6-difluoro-1-methylbenzimidazole-5-carbaldehyde;5-ethenyl-4,6-difluoro-1-methylbenzimidazole;methane

C20H18F4N4O — CID 144737457

IUPAC4,6-difluoro-1-methylbenzimidazole-5-carbaldehyde;5-ethenyl-4,6-difluoro-1-methylbenzimidazole;methane
SMILESC.C=Cc1c(F)cc2c(ncn2C)c1F.Cn1cnc2c(F)c(C=O)c(F)cc21
InChIInChI=1S/C10H8F2N2.C9H6F2N2O.CH4/c1-3-6-7(11)4-8-10(9(6)12)13-5-14(8)2;1-13-4-12-9-7(13)2-6(10)5(3-14)8(9)11;/h3-5H,1H2,2H3;2-4H,1H3;1H4
InChIKeyOWUYEDRVUQLDJG-UHFFFAOYSA-N
MW406.38 g/mol
LogP4.79
Rot. Bonds2

About 4,6-difluoro-1-methylbenzimidazole-5-carbaldehyde;5-ethenyl-4,6-difluoro-1-methylbenzimidazole;methane

4,6-difluoro-1-methylbenzimidazole-5-carbaldehyde;5-ethenyl-4,6-difluoro-1-methylbenzimidazole;methane (PubChem CID 144737457) has the molecular formula C20H18F4N4O and a molecular weight of 406.38 g/mol. Its IUPAC name is 4,6-difluoro-1-methylbenzimidazole-5-carbaldehyde;5-ethenyl-4,6-difluoro-1-methylbenzimidazole;methane.

Molecular Properties

Compound Name4,6-difluoro-1-methylbenzimidazole-5-carbaldehyde;5-ethenyl-4,6-difluoro-1-methylbenzimidazole;methane
PubChem CID144737457
Molecular FormulaC20H18F4N4O
Molecular Weight406.38 g/mol
Exact Mass406.14
IUPAC Name4,6-difluoro-1-methylbenzimidazole-5-carbaldehyde;5-ethenyl-4,6-difluoro-1-methylbenzimidazole;methane
SMILESC.C=Cc1c(F)cc2c(ncn2C)c1F.Cn1cnc2c(F)c(C=O)c(F)cc21
InChIInChI=1S/C10H8F2N2.C9H6F2N2O.CH4/c1-3-6-7(11)4-8-10(9(6)12)13-5-14(8)2;1-13-4-12-9-7(13)2-6(10)5(3-14)8(9)11;/h3-5H,1H2,2H3;2-4H,1H3;1H4
InChIKeyOWUYEDRVUQLDJG-UHFFFAOYSA-N
XLogP4.79
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-1-methylbenzimidazole-5-carbaldehyde;5-ethenyl-4,6-difluoro-1-methylbenzimidazole;methane?
The IUPAC name of 4,6-difluoro-1-methylbenzimidazole-5-carbaldehyde;5-ethenyl-4,6-difluoro-1-methylbenzimidazole;methane (CID 144737457) is 4,6-difluoro-1-methylbenzimidazole-5-carbaldehyde;5-ethenyl-4,6-difluoro-1-methylbenzimidazole;methane.
What is the SMILES notation for 4,6-difluoro-1-methylbenzimidazole-5-carbaldehyde;5-ethenyl-4,6-difluoro-1-methylbenzimidazole;methane?
The canonical SMILES for 4,6-difluoro-1-methylbenzimidazole-5-carbaldehyde;5-ethenyl-4,6-difluoro-1-methylbenzimidazole;methane is C.C=Cc1c(F)cc2c(ncn2C)c1F.Cn1cnc2c(F)c(C=O)c(F)cc21.
What is the InChIKey of 4,6-difluoro-1-methylbenzimidazole-5-carbaldehyde;5-ethenyl-4,6-difluoro-1-methylbenzimidazole;methane?
The InChIKey is OWUYEDRVUQLDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2.C9H6F2N2O.CH4/c1-3-6-7(11)4-8-10(9(6)12)13-5-14(8)2;1-13-4-12-9-7(13)2-6(10)5(3-14)8(9)11;/h3-5H,1H2,2H3;2-4H,1H3;1H4.
What are the key properties of 4,6-difluoro-1-methylbenzimidazole-5-carbaldehyde;5-ethenyl-4,6-difluoro-1-methylbenzimidazole;methane?
4,6-difluoro-1-methylbenzimidazole-5-carbaldehyde;5-ethenyl-4,6-difluoro-1-methylbenzimidazole;methane has a molecular weight of 406.38 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-1-methylbenzimidazole-5-carbaldehyde;5-ethenyl-4,6-difluoro-1-methylbenzimidazole;methane is sourced from PubChem (CID 144737457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).