4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol

C13H10BrFN2O3 — CID 64794278

IUPAC4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol
SMILESO=[N+]([O-])c1cc(CNc2ccc(O)c(F)c2)ccc1Br
InChIInChI=1S/C13H10BrFN2O3/c14-10-3-1-8(5-12(10)17(19)20)7-16-9-2-4-13(18)11(15)6-9/h1-6,16,18H,7H2
InChIKeyBQJQJGRVGCDPFL-UHFFFAOYSA-N
MW341.14 g/mol
LogP3.81
Rot. Bonds4

About 4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol

4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol (PubChem CID 64794278) has the molecular formula C13H10BrFN2O3 and a molecular weight of 341.14 g/mol. Its IUPAC name is 4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol.

Molecular Properties

Compound Name4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol
PubChem CID64794278
Molecular FormulaC13H10BrFN2O3
Molecular Weight341.14 g/mol
Exact Mass339.99
IUPAC Name4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol
SMILESO=[N+]([O-])c1cc(CNc2ccc(O)c(F)c2)ccc1Br
InChIInChI=1S/C13H10BrFN2O3/c14-10-3-1-8(5-12(10)17(19)20)7-16-9-2-4-13(18)11(15)6-9/h1-6,16,18H,7H2
InChIKeyBQJQJGRVGCDPFL-UHFFFAOYSA-N
XLogP3.81
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.14
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol
CID 43790689
3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201
2-fluoro-4-[(4-nitroanilino)methyl]phenol
CID 83325465
4-[(4-bromo-3-methylphenyl)methylamino]-2-fluorophenol
CID 66473251
4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302
N-[(4-bromo-3-nitrophenyl)methyl]-2,4,5-trifluoroaniline
CID 62816584
4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol
CID 107686001
N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline
CID 43763322
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline
CID 43769059
2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63047287
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol?
The IUPAC name of 4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol (CID 64794278) is 4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol.
What is the SMILES notation for 4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol?
The canonical SMILES for 4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol is O=[N+]([O-])c1cc(CNc2ccc(O)c(F)c2)ccc1Br.
What is the InChIKey of 4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol?
The InChIKey is BQJQJGRVGCDPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O3/c14-10-3-1-8(5-12(10)17(19)20)7-16-9-2-4-13(18)11(15)6-9/h1-6,16,18H,7H2.
What are the key properties of 4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol?
4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol has a molecular weight of 341.14 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol is sourced from PubChem (CID 64794278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).