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

C14H11BrF3NO — CID 107610013

IUPAC2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-fluorophenol
SMILESCC(Nc1cc(F)c(Br)cc1F)c1cc(F)ccc1O
InChIInChI=1S/C14H11BrF3NO/c1-7(9-4-8(16)2-3-14(9)20)19-13-6-11(17)10(15)5-12(13)18/h2-7,19-20H,1H3
InChIKeySBJFMMBPSWAYNE-UHFFFAOYSA-N
MW346.15 g/mol
LogP4.75
Rot. Bonds3

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

2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-fluorophenol (PubChem CID 107610013) has the molecular formula C14H11BrF3NO and a molecular weight of 346.15 g/mol. Its IUPAC name is 2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-fluorophenol
PubChem CID107610013
Molecular FormulaC14H11BrF3NO
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Name2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-fluorophenol
SMILESCC(Nc1cc(F)c(Br)cc1F)c1cc(F)ccc1O
InChIInChI=1S/C14H11BrF3NO/c1-7(9-4-8(16)2-3-14(9)20)19-13-6-11(17)10(15)5-12(13)18/h2-7,19-20H,1H3
InChIKeySBJFMMBPSWAYNE-UHFFFAOYSA-N
XLogP4.75
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 54.75
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-methoxyphenol
CID 107609953
2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol
CID 102852847
2-[1-(2-bromo-5-fluoroanilino)ethyl]phenol
CID 107633370
2-[1-(4-bromo-3-chloroanilino)ethyl]-4-fluorophenol
CID 107619041
N-[1-(2-bromophenyl)ethyl]-2,4-difluoroaniline
CID 43195353
4-fluoro-2-(1-hydrazinylethyl)phenol
CID 53402356
N-[1-(2,5-difluorophenyl)ethyl]-2,5-difluoroaniline
CID 43192587
2-[1-(4-fluoro-2-methylanilino)ethyl]benzene-1,4-diol
CID 43195958
2-bromo-N-[1-(2,4-difluorophenyl)ethyl]aniline
CID 43194501
2-[1-(2,6-dichloro-4-fluoroanilino)ethyl]-4-fluorophenol
CID 83077307
4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol
CID 62809968
N-[1-(2,4-difluorophenyl)ethyl]-2,5-difluoroaniline
CID 43192585

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-fluorophenol?
The IUPAC name of 2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-fluorophenol (CID 107610013) is 2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-fluorophenol.
What is the SMILES notation for 2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-fluorophenol?
The canonical SMILES for 2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-fluorophenol is CC(Nc1cc(F)c(Br)cc1F)c1cc(F)ccc1O.
What is the InChIKey of 2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-fluorophenol?
The InChIKey is SBJFMMBPSWAYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO/c1-7(9-4-8(16)2-3-14(9)20)19-13-6-11(17)10(15)5-12(13)18/h2-7,19-20H,1H3.
What are the key properties of 2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-fluorophenol?
2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-fluorophenol has a molecular weight of 346.15 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-fluorophenol is sourced from PubChem (CID 107610013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).