N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide

C18H17BrF3N5O — CID 122704298

IUPACN-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
SMILES[H]/N=C(/c1cc(F)c(F)c2nc(CCN(C)C)[nH]c12)N(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C18H17BrF3N5O/c1-26(2)6-5-14-24-16-10(8-13(21)15(22)17(16)25-14)18(23)27(28)9-3-4-12(20)11(19)7-9/h3-4,7-8,23,28H,5-6H2,1-2H3,(H,24,25)/b23-18-
InChIKeyLFPPOBSRBSRMJK-NKFKGCMQSA-N
MW456.27 g/mol
LogP4.07
Rot. Bonds5

About N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide

N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide (PubChem CID 122704298) has the molecular formula C18H17BrF3N5O and a molecular weight of 456.27 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
PubChem CID122704298
Molecular FormulaC18H17BrF3N5O
Molecular Weight456.27 g/mol
Exact Mass455.06
IUPAC NameN-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
SMILES[H]/N=C(/c1cc(F)c(F)c2nc(CCN(C)C)[nH]c12)N(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C18H17BrF3N5O/c1-26(2)6-5-14-24-16-10(8-13(21)15(22)17(16)25-14)18(23)27(28)9-3-4-12(20)11(19)7-9/h3-4,7-8,23,28H,5-6H2,1-2H3,(H,24,25)/b23-18-
InChIKeyLFPPOBSRBSRMJK-NKFKGCMQSA-N
XLogP4.07
TPSA79.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.27
LogP ≤ 54.07
H-Bond Donors ≤ 53
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 N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide (CID 122704298) is N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide is [H]/N=C(/c1cc(F)c(F)c2nc(CCN(C)C)[nH]c12)N(O)c1ccc(F)c(Br)c1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The InChIKey is LFPPOBSRBSRMJK-NKFKGCMQSA-N. The full InChI is InChI=1S/C18H17BrF3N5O/c1-26(2)6-5-14-24-16-10(8-13(21)15(22)17(16)25-14)18(23)27(28)9-3-4-12(20)11(19)7-9/h3-4,7-8,23,28H,5-6H2,1-2H3,(H,24,25)/b23-18-.
What are the key properties of N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide has a molecular weight of 456.27 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122704298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).