2-amino-N'-(3-bromophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide

C14H10BrF2N5O — CID 122686646

IUPAC2-amino-N'-(3-bromophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
SMILESNc1nc2c(F)c(F)cc(/C(=N/c3cccc(Br)c3)NO)c2[nH]1
InChIInChI=1S/C14H10BrF2N5O/c15-6-2-1-3-7(4-6)19-13(22-23)8-5-9(16)10(17)12-11(8)20-14(18)21-12/h1-5,23H,(H,19,22)(H3,18,20,21)
InChIKeyHZKKBFRSFIBMMO-UHFFFAOYSA-N
MW382.17 g/mol
LogP3.24
Rot. Bonds2

About 2-amino-N'-(3-bromophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide

2-amino-N'-(3-bromophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide (PubChem CID 122686646) has the molecular formula C14H10BrF2N5O and a molecular weight of 382.17 g/mol. Its IUPAC name is 2-amino-N'-(3-bromophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound Name2-amino-N'-(3-bromophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
PubChem CID122686646
Molecular FormulaC14H10BrF2N5O
Molecular Weight382.17 g/mol
Exact Mass381.00
IUPAC Name2-amino-N'-(3-bromophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
SMILESNc1nc2c(F)c(F)cc(/C(=N/c3cccc(Br)c3)NO)c2[nH]1
InChIInChI=1S/C14H10BrF2N5O/c15-6-2-1-3-7(4-6)19-13(22-23)8-5-9(16)10(17)12-11(8)20-14(18)21-12/h1-5,23H,(H,19,22)(H3,18,20,21)
InChIKeyHZKKBFRSFIBMMO-UHFFFAOYSA-N
XLogP3.24
TPSA99.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.17
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-(3-bromophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The IUPAC name of 2-amino-N'-(3-bromophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide (CID 122686646) is 2-amino-N'-(3-bromophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide.
What is the SMILES notation for 2-amino-N'-(3-bromophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The canonical SMILES for 2-amino-N'-(3-bromophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide is Nc1nc2c(F)c(F)cc(/C(=N/c3cccc(Br)c3)NO)c2[nH]1.
What is the InChIKey of 2-amino-N'-(3-bromophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The InChIKey is HZKKBFRSFIBMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2N5O/c15-6-2-1-3-7(4-6)19-13(22-23)8-5-9(16)10(17)12-11(8)20-14(18)21-12/h1-5,23H,(H,19,22)(H3,18,20,21).
What are the key properties of 2-amino-N'-(3-bromophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
2-amino-N'-(3-bromophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide has a molecular weight of 382.17 g/mol, XLogP of 3.24, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-(3-bromophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122686646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).