4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol

C13H10BrFN2O3 — CID 107737861

IUPAC4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1ccc(NCc2cc(Br)ccc2O)c(F)c1
InChIInChI=1S/C13H10BrFN2O3/c14-9-1-4-13(18)8(5-9)7-16-12-3-2-10(17(19)20)6-11(12)15/h1-6,16,18H,7H2
InChIKeyJWDCOIHEZSLWTG-UHFFFAOYSA-N
MW341.14 g/mol
LogP3.81
Rot. Bonds4

About 4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol

4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol (PubChem CID 107737861) has the molecular formula C13H10BrFN2O3 and a molecular weight of 341.14 g/mol. Its IUPAC name is 4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol
PubChem CID107737861
Molecular FormulaC13H10BrFN2O3
Molecular Weight341.14 g/mol
Exact Mass339.99
IUPAC Name4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1ccc(NCc2cc(Br)ccc2O)c(F)c1
InChIInChI=1S/C13H10BrFN2O3/c14-9-1-4-13(18)8(5-9)7-16-12-3-2-10(17(19)20)6-11(12)15/h1-6,16,18H,7H2
InChIKeyJWDCOIHEZSLWTG-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': 'mannich_A(296)', '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

4-bromo-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 107737706
4-bromo-2-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28574693
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 114842224
4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol
CID 107738011
4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 107737999
N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 47282781
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107611194
4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol
CID 107730942
2-[(2-chloroanilino)methyl]-4-nitrophenol
CID 142621653
4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol
CID 43719100
4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile
CID 114381443

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol (CID 107737861) is 4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol is O=[N+]([O-])c1ccc(NCc2cc(Br)ccc2O)c(F)c1.
What is the InChIKey of 4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol?
The InChIKey is JWDCOIHEZSLWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O3/c14-9-1-4-13(18)8(5-9)7-16-12-3-2-10(17(19)20)6-11(12)15/h1-6,16,18H,7H2.
What are the key properties of 4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol?
4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol 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-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol is sourced from PubChem (CID 107737861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).