2-[1-(4-bromo-3-chloroanilino)ethyl]-4-fluorophenol

C14H12BrClFNO — CID 107619041

IUPAC2-[1-(4-bromo-3-chloroanilino)ethyl]-4-fluorophenol
SMILESCC(Nc1ccc(Br)c(Cl)c1)c1cc(F)ccc1O
InChIInChI=1S/C14H12BrClFNO/c1-8(11-6-9(17)2-5-14(11)19)18-10-3-4-12(15)13(16)7-10/h2-8,18-19H,1H3
InChIKeyWUWSEVKSWGTGBO-UHFFFAOYSA-N
MW344.61 g/mol
LogP5.12
Rot. Bonds3

About 2-[1-(4-bromo-3-chloroanilino)ethyl]-4-fluorophenol

2-[1-(4-bromo-3-chloroanilino)ethyl]-4-fluorophenol (PubChem CID 107619041) has the molecular formula C14H12BrClFNO and a molecular weight of 344.61 g/mol. Its IUPAC name is 2-[1-(4-bromo-3-chloroanilino)ethyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[1-(4-bromo-3-chloroanilino)ethyl]-4-fluorophenol
PubChem CID107619041
Molecular FormulaC14H12BrClFNO
Molecular Weight344.61 g/mol
Exact Mass342.98
IUPAC Name2-[1-(4-bromo-3-chloroanilino)ethyl]-4-fluorophenol
SMILESCC(Nc1ccc(Br)c(Cl)c1)c1cc(F)ccc1O
InChIInChI=1S/C14H12BrClFNO/c1-8(11-6-9(17)2-5-14(11)19)18-10-3-4-12(15)13(16)7-10/h2-8,18-19H,1H3
InChIKeyWUWSEVKSWGTGBO-UHFFFAOYSA-N
XLogP5.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 55.12
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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Related Compounds

2-[1-(4-chloro-3-methoxyanilino)ethyl]-4-fluorophenol
CID 107270535
2-[1-(2,6-dichloro-4-fluoroanilino)ethyl]-4-fluorophenol
CID 83077307
2-[1-(4-bromo-3-chloroanilino)ethyl]-5-methoxyphenol
CID 107619385
4-bromo-3-chloro-N-[1-(2,4-dibromophenyl)ethyl]aniline
CID 107618828
2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-fluorophenol
CID 107610013
2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol
CID 43721515
4-bromo-3-chloro-N-[1-(2-methoxyphenyl)ethyl]aniline
CID 107618729
5-[1-(2-chloro-4-fluorophenyl)ethylamino]-2-methylphenol
CID 107701003
4-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-fluorophenol
CID 82774122
4-[1-(2-chloro-4-fluorophenyl)ethylamino]phenol
CID 43790400
2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol
CID 63067302
2-[1-(2-bromo-5-fluoroanilino)ethyl]phenol
CID 107633370

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-3-chloroanilino)ethyl]-4-fluorophenol?
The IUPAC name of 2-[1-(4-bromo-3-chloroanilino)ethyl]-4-fluorophenol (CID 107619041) is 2-[1-(4-bromo-3-chloroanilino)ethyl]-4-fluorophenol.
What is the SMILES notation for 2-[1-(4-bromo-3-chloroanilino)ethyl]-4-fluorophenol?
The canonical SMILES for 2-[1-(4-bromo-3-chloroanilino)ethyl]-4-fluorophenol is CC(Nc1ccc(Br)c(Cl)c1)c1cc(F)ccc1O.
What is the InChIKey of 2-[1-(4-bromo-3-chloroanilino)ethyl]-4-fluorophenol?
The InChIKey is WUWSEVKSWGTGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFNO/c1-8(11-6-9(17)2-5-14(11)19)18-10-3-4-12(15)13(16)7-10/h2-8,18-19H,1H3.
What are the key properties of 2-[1-(4-bromo-3-chloroanilino)ethyl]-4-fluorophenol?
2-[1-(4-bromo-3-chloroanilino)ethyl]-4-fluorophenol has a molecular weight of 344.61 g/mol, XLogP of 5.12, 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-3-chloroanilino)ethyl]-4-fluorophenol is sourced from PubChem (CID 107619041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).