2-fluoro-4-[(2-phenylsulfanylphenyl)methylamino]phenol

C19H16FNOS — CID 69010926

IUPAC2-fluoro-4-[(2-phenylsulfanylphenyl)methylamino]phenol
SMILESOc1ccc(NCc2ccccc2Sc2ccccc2)cc1F
InChIInChI=1S/C19H16FNOS/c20-17-12-15(10-11-18(17)22)21-13-14-6-4-5-9-19(14)23-16-7-2-1-3-8-16/h1-12,21-22H,13H2
InChIKeyASPUMZQMWAFVCR-UHFFFAOYSA-N
MW325.41 g/mol
LogP5.29
Rot. Bonds5

About 2-fluoro-4-[(2-phenylsulfanylphenyl)methylamino]phenol

2-fluoro-4-[(2-phenylsulfanylphenyl)methylamino]phenol (PubChem CID 69010926) has the molecular formula C19H16FNOS and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-fluoro-4-[(2-phenylsulfanylphenyl)methylamino]phenol.

Molecular Properties

Compound Name2-fluoro-4-[(2-phenylsulfanylphenyl)methylamino]phenol
PubChem CID69010926
Molecular FormulaC19H16FNOS
Molecular Weight325.41 g/mol
Exact Mass325.09
IUPAC Name2-fluoro-4-[(2-phenylsulfanylphenyl)methylamino]phenol
SMILESOc1ccc(NCc2ccccc2Sc2ccccc2)cc1F
InChIInChI=1S/C19H16FNOS/c20-17-12-15(10-11-18(17)22)21-13-14-6-4-5-9-19(14)23-16-7-2-1-3-8-16/h1-12,21-22H,13H2
InChIKeyASPUMZQMWAFVCR-UHFFFAOYSA-N
XLogP5.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.41
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2-phenylsulfanylphenyl)methylamino]phenol?
The IUPAC name of 2-fluoro-4-[(2-phenylsulfanylphenyl)methylamino]phenol (CID 69010926) is 2-fluoro-4-[(2-phenylsulfanylphenyl)methylamino]phenol.
What is the SMILES notation for 2-fluoro-4-[(2-phenylsulfanylphenyl)methylamino]phenol?
The canonical SMILES for 2-fluoro-4-[(2-phenylsulfanylphenyl)methylamino]phenol is Oc1ccc(NCc2ccccc2Sc2ccccc2)cc1F.
What is the InChIKey of 2-fluoro-4-[(2-phenylsulfanylphenyl)methylamino]phenol?
The InChIKey is ASPUMZQMWAFVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNOS/c20-17-12-15(10-11-18(17)22)21-13-14-6-4-5-9-19(14)23-16-7-2-1-3-8-16/h1-12,21-22H,13H2.
What are the key properties of 2-fluoro-4-[(2-phenylsulfanylphenyl)methylamino]phenol?
2-fluoro-4-[(2-phenylsulfanylphenyl)methylamino]phenol has a molecular weight of 325.41 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(2-phenylsulfanylphenyl)methylamino]phenol is sourced from PubChem (CID 69010926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).