2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide

C16H12F2N6 — CID 10991007

IUPAC2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4cc(F)c(F)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H12F2N6/c17-8-4-12-13(5-9(8)18)24-15(23-12)6-14-21-10-2-1-7(16(19)20)3-11(10)22-14/h1-5H,6H2,(H3,19,20)(H,21,22)(H,23,24)
InChIKeyHVKJPTUAFKPGTR-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.59
Rot. Bonds3

About 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide

2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 10991007) has the molecular formula C16H12F2N6 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
PubChem CID10991007
Molecular FormulaC16H12F2N6
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4cc(F)c(F)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H12F2N6/c17-8-4-12-13(5-9(8)18)24-15(23-12)6-14-21-10-2-1-7(16(19)20)3-11(10)22-14/h1-5H,6H2,(H3,19,20)(H,21,22)(H,23,24)
InChIKeyHVKJPTUAFKPGTR-UHFFFAOYSA-N
XLogP2.59
TPSA107.23 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 153286784
2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54496754
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 70082480
2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54359596
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide
CID 143149128
2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 70080992
2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54377706
2-[[6-(2-amino-2,4-dihydroimidazol-3-yl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 54345738
2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 6918212
[amino-[2-[[6-[amino(azaniumylidene)methyl]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methylidene]azanium
CID 2386
2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 10227902
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide (CID 10991007) is 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4cc(F)c(F)cc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is HVKJPTUAFKPGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N6/c17-8-4-12-13(5-9(8)18)24-15(23-12)6-14-21-10-2-1-7(16(19)20)3-11(10)22-14/h1-5H,6H2,(H3,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 326.31 g/mol, XLogP of 2.59, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 10991007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).