4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol

C19H14BrClFNOS — CID 58828939

IUPAC4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol
SMILESOc1c(F)cc(Br)cc1NCc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H14BrClFNOS/c20-13-9-16(22)19(24)17(10-13)23-11-12-3-1-2-4-18(12)25-15-7-5-14(21)6-8-15/h1-10,23-24H,11H2
InChIKeyFOQIUNYPZIPKAY-UHFFFAOYSA-N
MW438.75 g/mol
LogP6.71
Rot. Bonds5

About 4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol

4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol (PubChem CID 58828939) has the molecular formula C19H14BrClFNOS and a molecular weight of 438.75 g/mol. Its IUPAC name is 4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol.

Molecular Properties

Compound Name4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol
PubChem CID58828939
Molecular FormulaC19H14BrClFNOS
Molecular Weight438.75 g/mol
Exact Mass436.97
IUPAC Name4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol
SMILESOc1c(F)cc(Br)cc1NCc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H14BrClFNOS/c20-13-9-16(22)19(24)17(10-13)23-11-12-3-1-2-4-18(12)25-15-7-5-14(21)6-8-15/h1-10,23-24H,11H2
InChIKeyFOQIUNYPZIPKAY-UHFFFAOYSA-N
XLogP6.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.75
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol?
The IUPAC name of 4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol (CID 58828939) is 4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol.
What is the SMILES notation for 4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol?
The canonical SMILES for 4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol is Oc1c(F)cc(Br)cc1NCc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol?
The InChIKey is FOQIUNYPZIPKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClFNOS/c20-13-9-16(22)19(24)17(10-13)23-11-12-3-1-2-4-18(12)25-15-7-5-14(21)6-8-15/h1-10,23-24H,11H2.
What are the key properties of 4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol?
4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol has a molecular weight of 438.75 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol is sourced from PubChem (CID 58828939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).