4-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]benzonitrile

C15H8ClF2N3 — CID 62532397

IUPAC4-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(CCl)nc3ccc(F)c(F)c32)cc1
InChIInChI=1S/C15H8ClF2N3/c16-7-13-20-12-6-5-11(17)14(18)15(12)21(13)10-3-1-9(8-19)2-4-10/h1-6H,7H2
InChIKeyVGINRRWCEBRVFU-UHFFFAOYSA-N
MW303.70 g/mol
LogP3.91
Rot. Bonds2

About 4-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]benzonitrile

4-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]benzonitrile (PubChem CID 62532397) has the molecular formula C15H8ClF2N3 and a molecular weight of 303.70 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]benzonitrile
PubChem CID62532397
Molecular FormulaC15H8ClF2N3
Molecular Weight303.70 g/mol
Exact Mass303.04
IUPAC Name4-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(CCl)nc3ccc(F)c(F)c32)cc1
InChIInChI=1S/C15H8ClF2N3/c16-7-13-20-12-6-5-11(17)14(18)15(12)21(13)10-3-1-9(8-19)2-4-10/h1-6H,7H2
InChIKeyVGINRRWCEBRVFU-UHFFFAOYSA-N
XLogP3.91
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]benzonitrile?
The IUPAC name of 4-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]benzonitrile (CID 62532397) is 4-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]benzonitrile?
The canonical SMILES for 4-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]benzonitrile is N#Cc1ccc(-n2c(CCl)nc3ccc(F)c(F)c32)cc1.
What is the InChIKey of 4-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]benzonitrile?
The InChIKey is VGINRRWCEBRVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF2N3/c16-7-13-20-12-6-5-11(17)14(18)15(12)21(13)10-3-1-9(8-19)2-4-10/h1-6H,7H2.
What are the key properties of 4-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]benzonitrile?
4-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]benzonitrile has a molecular weight of 303.70 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]benzonitrile is sourced from PubChem (CID 62532397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).