2-[1-(3-bromo-5-methoxyanilino)ethyl]-5-fluorophenol

C15H15BrFNO2 — CID 82857306

IUPAC2-[1-(3-bromo-5-methoxyanilino)ethyl]-5-fluorophenol
SMILESCOc1cc(Br)cc(NC(C)c2ccc(F)cc2O)c1
InChIInChI=1S/C15H15BrFNO2/c1-9(14-4-3-11(17)7-15(14)19)18-12-5-10(16)6-13(8-12)20-2/h3-9,18-19H,1-2H3
InChIKeyBLOLZQYAYQIUKK-UHFFFAOYSA-N
MW340.19 g/mol
LogP4.48
Rot. Bonds4

About 2-[1-(3-bromo-5-methoxyanilino)ethyl]-5-fluorophenol

2-[1-(3-bromo-5-methoxyanilino)ethyl]-5-fluorophenol (PubChem CID 82857306) has the molecular formula C15H15BrFNO2 and a molecular weight of 340.19 g/mol. Its IUPAC name is 2-[1-(3-bromo-5-methoxyanilino)ethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[1-(3-bromo-5-methoxyanilino)ethyl]-5-fluorophenol
PubChem CID82857306
Molecular FormulaC15H15BrFNO2
Molecular Weight340.19 g/mol
Exact Mass339.03
IUPAC Name2-[1-(3-bromo-5-methoxyanilino)ethyl]-5-fluorophenol
SMILESCOc1cc(Br)cc(NC(C)c2ccc(F)cc2O)c1
InChIInChI=1S/C15H15BrFNO2/c1-9(14-4-3-11(17)7-15(14)19)18-12-5-10(16)6-13(8-12)20-2/h3-9,18-19H,1-2H3
InChIKeyBLOLZQYAYQIUKK-UHFFFAOYSA-N
XLogP4.48
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[1-(3-methoxyanilino)ethyl]phenol
CID 55146491
3-bromo-N-[1-(4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857305
2-[1-(4-bromo-3,5-dimethylanilino)ethyl]-5-fluorophenol
CID 107572030
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3,5-dimethoxyaniline
CID 82964704
2-[1-(4-ethoxyanilino)ethyl]-5-fluorophenol
CID 63066351
3-bromo-N-[1-(4-bromophenyl)ethyl]-5-methoxyaniline
CID 82858148
2-[1-(3-chloro-5-fluoroanilino)ethyl]-5-fluorophenol
CID 104584071
5-fluoro-2-[1-(4-fluoro-2-methoxyanilino)ethyl]phenol
CID 63069226
3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857288
3-[1-(3-bromo-5-methoxyanilino)ethyl]phenol
CID 82857287
5-fluoro-2-[1-(4-iodoanilino)ethyl]phenol
CID 63065839
5-fluoro-2-[1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]ethyl]phenol
CID 81367660

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-5-methoxyanilino)ethyl]-5-fluorophenol?
The IUPAC name of 2-[1-(3-bromo-5-methoxyanilino)ethyl]-5-fluorophenol (CID 82857306) is 2-[1-(3-bromo-5-methoxyanilino)ethyl]-5-fluorophenol.
What is the SMILES notation for 2-[1-(3-bromo-5-methoxyanilino)ethyl]-5-fluorophenol?
The canonical SMILES for 2-[1-(3-bromo-5-methoxyanilino)ethyl]-5-fluorophenol is COc1cc(Br)cc(NC(C)c2ccc(F)cc2O)c1.
What is the InChIKey of 2-[1-(3-bromo-5-methoxyanilino)ethyl]-5-fluorophenol?
The InChIKey is BLOLZQYAYQIUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO2/c1-9(14-4-3-11(17)7-15(14)19)18-12-5-10(16)6-13(8-12)20-2/h3-9,18-19H,1-2H3.
What are the key properties of 2-[1-(3-bromo-5-methoxyanilino)ethyl]-5-fluorophenol?
2-[1-(3-bromo-5-methoxyanilino)ethyl]-5-fluorophenol has a molecular weight of 340.19 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-5-methoxyanilino)ethyl]-5-fluorophenol is sourced from PubChem (CID 82857306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).