4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol

C19H14Cl2FNOS — CID 69010478

IUPAC4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol
SMILESOc1ccc(NCc2ccccc2Sc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C19H14Cl2FNOS/c20-15-7-6-14(10-16(15)21)25-19-4-2-1-3-12(19)11-23-13-5-8-18(24)17(22)9-13/h1-10,23-24H,11H2
InChIKeyVCVCWAFBXLFRJA-UHFFFAOYSA-N
MW394.30 g/mol
LogP6.60
Rot. Bonds5

About 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol

4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol (PubChem CID 69010478) has the molecular formula C19H14Cl2FNOS and a molecular weight of 394.30 g/mol. Its IUPAC name is 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol.

Molecular Properties

Compound Name4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol
PubChem CID69010478
Molecular FormulaC19H14Cl2FNOS
Molecular Weight394.30 g/mol
Exact Mass393.02
IUPAC Name4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol
SMILESOc1ccc(NCc2ccccc2Sc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C19H14Cl2FNOS/c20-15-7-6-14(10-16(15)21)25-19-4-2-1-3-12(19)11-23-13-5-8-18(24)17(22)9-13/h1-10,23-24H,11H2
InChIKeyVCVCWAFBXLFRJA-UHFFFAOYSA-N
XLogP6.60
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 56.60
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 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol?
The IUPAC name of 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol (CID 69010478) is 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol.
What is the SMILES notation for 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol?
The canonical SMILES for 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol is Oc1ccc(NCc2ccccc2Sc2ccc(Cl)c(Cl)c2)cc1F.
What is the InChIKey of 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol?
The InChIKey is VCVCWAFBXLFRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2FNOS/c20-15-7-6-14(10-16(15)21)25-19-4-2-1-3-12(19)11-23-13-5-8-18(24)17(22)9-13/h1-10,23-24H,11H2.
What are the key properties of 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol?
4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol has a molecular weight of 394.30 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol is sourced from PubChem (CID 69010478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).