6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol

C11H10BrFN4O — CID 168631311

IUPAC6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol
SMILESCc1cn(N=Cc2ccc(F)c(Br)c2O)c(N)n1
InChIInChI=1S/C11H10BrFN4O/c1-6-5-17(11(14)16-6)15-4-7-2-3-8(13)9(12)10(7)18/h2-5,18H,1H3,(H2,14,16)
InChIKeyPHAYTXJREPDHEA-UHFFFAOYSA-N
MW313.13 g/mol
LogP2.26
Rot. Bonds2

About 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol

6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol (PubChem CID 168631311) has the molecular formula C11H10BrFN4O and a molecular weight of 313.13 g/mol. Its IUPAC name is 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol.

Molecular Properties

Compound Name6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol
PubChem CID168631311
Molecular FormulaC11H10BrFN4O
Molecular Weight313.13 g/mol
Exact Mass312.00
IUPAC Name6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol
SMILESCc1cn(N=Cc2ccc(F)c(Br)c2O)c(N)n1
InChIInChI=1S/C11H10BrFN4O/c1-6-5-17(11(14)16-6)15-4-7-2-3-8(13)9(12)10(7)18/h2-5,18H,1H3,(H2,14,16)
InChIKeyPHAYTXJREPDHEA-UHFFFAOYSA-N
XLogP2.26
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromo-2,4-difluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630140
1-[(5-bromo-2-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168600756
1-[(3-chloro-2,4-difluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628790
1-[(2,4-difluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628497
2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-bromo-4-chlorophenol
CID 168631325
5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,4-dibromophenol
CID 168630885
1-[[2-bromo-4-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168628715
1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631296
2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-4-(4-fluorophenyl)phenol
CID 168631348
3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenol
CID 168630802
1-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168629406
1-[(7-fluoroquinolin-6-yl)methylideneamino]-4-methylimidazol-2-amine
CID 168629682

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol?
The IUPAC name of 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol (CID 168631311) is 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol.
What is the SMILES notation for 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol?
The canonical SMILES for 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol is Cc1cn(N=Cc2ccc(F)c(Br)c2O)c(N)n1.
What is the InChIKey of 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol?
The InChIKey is PHAYTXJREPDHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN4O/c1-6-5-17(11(14)16-6)15-4-7-2-3-8(13)9(12)10(7)18/h2-5,18H,1H3,(H2,14,16).
What are the key properties of 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol?
6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol has a molecular weight of 313.13 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol is sourced from PubChem (CID 168631311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).