4-bromo-2-[(2-fluoroanilino)methyl]phenol

C13H11BrFNO — CID 51047292

IUPAC4-bromo-2-[(2-fluoroanilino)methyl]phenol
SMILESOc1ccc(Br)cc1CNc1ccccc1F
InChIInChI=1S/C13H11BrFNO/c14-10-5-6-13(17)9(7-10)8-16-12-4-2-1-3-11(12)15/h1-7,16-17H,8H2
InChIKeyUJBDGKBAGYFTLP-UHFFFAOYSA-N
MW296.14 g/mol
LogP3.91
Rot. Bonds3

About 4-bromo-2-[(2-fluoroanilino)methyl]phenol

4-bromo-2-[(2-fluoroanilino)methyl]phenol (PubChem CID 51047292) has the molecular formula C13H11BrFNO and a molecular weight of 296.14 g/mol. Its IUPAC name is 4-bromo-2-[(2-fluoroanilino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(2-fluoroanilino)methyl]phenol
PubChem CID51047292
Molecular FormulaC13H11BrFNO
Molecular Weight296.14 g/mol
Exact Mass295.00
IUPAC Name4-bromo-2-[(2-fluoroanilino)methyl]phenol
SMILESOc1ccc(Br)cc1CNc1ccccc1F
InChIInChI=1S/C13H11BrFNO/c14-10-5-6-13(17)9(7-10)8-16-12-4-2-1-3-11(12)15/h1-7,16-17H,8H2
InChIKeyUJBDGKBAGYFTLP-UHFFFAOYSA-N
XLogP3.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-fluoroanilino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(2-fluoroanilino)methyl]phenol (CID 51047292) is 4-bromo-2-[(2-fluoroanilino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(2-fluoroanilino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(2-fluoroanilino)methyl]phenol is Oc1ccc(Br)cc1CNc1ccccc1F.
What is the InChIKey of 4-bromo-2-[(2-fluoroanilino)methyl]phenol?
The InChIKey is UJBDGKBAGYFTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO/c14-10-5-6-13(17)9(7-10)8-16-12-4-2-1-3-11(12)15/h1-7,16-17H,8H2.
What are the key properties of 4-bromo-2-[(2-fluoroanilino)methyl]phenol?
4-bromo-2-[(2-fluoroanilino)methyl]phenol has a molecular weight of 296.14 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-fluoroanilino)methyl]phenol is sourced from PubChem (CID 51047292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).