4,5-difluoro-1H-benzimidazole;penta-1,3-diyne

C12H8F2N2 — CID 160711396

IUPAC4,5-difluoro-1H-benzimidazole;penta-1,3-diyne
SMILESC#CC#CC.Fc1ccc2[nH]cnc2c1F
InChIInChI=1S/C7H4F2N2.C5H4/c8-4-1-2-5-7(6(4)9)11-3-10-5;1-3-5-4-2/h1-3H,(H,10,11);1H,2H3
InChIKeyRRXFSPVBGDWASL-UHFFFAOYSA-N
MW218.21 g/mol
LogP2.48
Rot. Bonds

About 4,5-difluoro-1H-benzimidazole;penta-1,3-diyne

4,5-difluoro-1H-benzimidazole;penta-1,3-diyne (PubChem CID 160711396) has the molecular formula C12H8F2N2 and a molecular weight of 218.21 g/mol. Its IUPAC name is 4,5-difluoro-1H-benzimidazole;penta-1,3-diyne.

Molecular Properties

Compound Name4,5-difluoro-1H-benzimidazole;penta-1,3-diyne
PubChem CID160711396
Molecular FormulaC12H8F2N2
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name4,5-difluoro-1H-benzimidazole;penta-1,3-diyne
SMILESC#CC#CC.Fc1ccc2[nH]cnc2c1F
InChIInChI=1S/C7H4F2N2.C5H4/c8-4-1-2-5-7(6(4)9)11-3-10-5;1-3-5-4-2/h1-3H,(H,10,11);1H,2H3
InChIKeyRRXFSPVBGDWASL-UHFFFAOYSA-N
XLogP2.48
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-1H-benzimidazole;penta-1,3-diyne?
The IUPAC name of 4,5-difluoro-1H-benzimidazole;penta-1,3-diyne (CID 160711396) is 4,5-difluoro-1H-benzimidazole;penta-1,3-diyne.
What is the SMILES notation for 4,5-difluoro-1H-benzimidazole;penta-1,3-diyne?
The canonical SMILES for 4,5-difluoro-1H-benzimidazole;penta-1,3-diyne is C#CC#CC.Fc1ccc2[nH]cnc2c1F.
What is the InChIKey of 4,5-difluoro-1H-benzimidazole;penta-1,3-diyne?
The InChIKey is RRXFSPVBGDWASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2N2.C5H4/c8-4-1-2-5-7(6(4)9)11-3-10-5;1-3-5-4-2/h1-3H,(H,10,11);1H,2H3.
What are the key properties of 4,5-difluoro-1H-benzimidazole;penta-1,3-diyne?
4,5-difluoro-1H-benzimidazole;penta-1,3-diyne has a molecular weight of 218.21 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-1H-benzimidazole;penta-1,3-diyne is sourced from PubChem (CID 160711396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).