2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol

C15H14BrF2NO2 — CID 107609953

IUPAC2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C(C)Nc2cc(F)c(Br)cc2F)c1
InChIInChI=1S/C15H14BrF2NO2/c1-8(10-5-9(21-2)3-4-15(10)20)19-14-7-12(17)11(16)6-13(14)18/h3-8,19-20H,1-2H3
InChIKeyDXTYSGJGTYBXMK-UHFFFAOYSA-N
MW358.18 g/mol
LogP4.61
Rot. Bonds4

About 2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol

2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol (PubChem CID 107609953) has the molecular formula C15H14BrF2NO2 and a molecular weight of 358.18 g/mol. Its IUPAC name is 2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol
PubChem CID107609953
Molecular FormulaC15H14BrF2NO2
Molecular Weight358.18 g/mol
Exact Mass357.02
IUPAC Name2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C(C)Nc2cc(F)c(Br)cc2F)c1
InChIInChI=1S/C15H14BrF2NO2/c1-8(10-5-9(21-2)3-4-15(10)20)19-14-7-12(17)11(16)6-13(14)18/h3-8,19-20H,1-2H3
InChIKeyDXTYSGJGTYBXMK-UHFFFAOYSA-N
XLogP4.61
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-fluorophenol
CID 107610013
2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol
CID 102852847
2-[1-(2,6-dibromoanilino)ethyl]-4-methoxyphenol
CID 107597660
4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 107609316
2-[1-(hydroxyamino)ethyl]-4-methoxyphenol
CID 82685754
2-[1-(2,3-difluoroanilino)ethyl]-5-methoxyphenol
CID 61076797
2-[1-(2,4-dibromoanilino)ethyl]-5-methoxyphenol
CID 43683000
2-[1-(2,4-dimethoxyanilino)ethyl]-4-methylphenol
CID 43504604
2-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]-4-methoxyphenol
CID 104955923
2-[1-(3,4-dimethylanilino)ethyl]-4-methoxyphenol
CID 43194154
2-[1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]ethyl]-4-methoxyphenol
CID 81351233
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,5-difluoroaniline
CID 43192574

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol?
The IUPAC name of 2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol (CID 107609953) is 2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol.
What is the SMILES notation for 2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol?
The canonical SMILES for 2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol is COc1ccc(O)c(C(C)Nc2cc(F)c(Br)cc2F)c1.
What is the InChIKey of 2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol?
The InChIKey is DXTYSGJGTYBXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO2/c1-8(10-5-9(21-2)3-4-15(10)20)19-14-7-12(17)11(16)6-13(14)18/h3-8,19-20H,1-2H3.
What are the key properties of 2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol?
2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol has a molecular weight of 358.18 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol is sourced from PubChem (CID 107609953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).