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

C15H14BrF2NO — CID 102852847

IUPAC2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol
SMILESCc1ccc(O)c(C(C)Nc2cc(Br)c(F)cc2F)c1
InChIInChI=1S/C15H14BrF2NO/c1-8-3-4-15(20)10(5-8)9(2)19-14-6-11(16)12(17)7-13(14)18/h3-7,9,19-20H,1-2H3
InChIKeyIJEIPCMNQHLKIC-UHFFFAOYSA-N
MW342.18 g/mol
LogP4.91
Rot. Bonds3

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

2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol (PubChem CID 102852847) has the molecular formula C15H14BrF2NO and a molecular weight of 342.18 g/mol. Its IUPAC name is 2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol.

Molecular Properties

Compound Name2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol
PubChem CID102852847
Molecular FormulaC15H14BrF2NO
Molecular Weight342.18 g/mol
Exact Mass341.02
IUPAC Name2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol
SMILESCc1ccc(O)c(C(C)Nc2cc(Br)c(F)cc2F)c1
InChIInChI=1S/C15H14BrF2NO/c1-8-3-4-15(20)10(5-8)9(2)19-14-6-11(16)12(17)7-13(14)18/h3-7,9,19-20H,1-2H3
InChIKeyIJEIPCMNQHLKIC-UHFFFAOYSA-N
XLogP4.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol
CID 62809968
2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol
CID 107609953
2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol
CID 81270628
5-bromo-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2,4-difluoroaniline
CID 102852987
2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol
CID 103411618
2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol
CID 107610158
2-[1-(2-fluoro-4-methylanilino)ethyl]-5-methylphenol
CID 43114127
2-[1-(4-fluoro-3-methylanilino)ethyl]-4-methylphenol
CID 62810550
5-bromo-N-[1-(2,6-difluorophenyl)ethyl]-2,4-difluoroaniline
CID 102852745
2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol
CID 65435702
2-[1-(2-bromo-4-methylanilino)ethyl]-5-fluorophenol
CID 63066349

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol?
The IUPAC name of 2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol (CID 102852847) is 2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol.
What is the SMILES notation for 2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol?
The canonical SMILES for 2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol is Cc1ccc(O)c(C(C)Nc2cc(Br)c(F)cc2F)c1.
What is the InChIKey of 2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol?
The InChIKey is IJEIPCMNQHLKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO/c1-8-3-4-15(20)10(5-8)9(2)19-14-6-11(16)12(17)7-13(14)18/h3-7,9,19-20H,1-2H3.
What are the key properties of 2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol?
2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol has a molecular weight of 342.18 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol is sourced from PubChem (CID 102852847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).