2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol

C19H14Cl2FNOS — CID 69009676

IUPAC2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol
SMILESOc1c(F)cccc1NCc1ccccc1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14Cl2FNOS/c20-14-9-8-13(10-15(14)21)25-18-7-2-1-4-12(18)11-23-17-6-3-5-16(22)19(17)24/h1-10,23-24H,11H2
InChIKeyVTWKDIFDTXFHBW-UHFFFAOYSA-N
MW394.30 g/mol
LogP6.60
Rot. Bonds5

About 2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol

2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol (PubChem CID 69009676) has the molecular formula C19H14Cl2FNOS and a molecular weight of 394.30 g/mol. Its IUPAC name is 2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol.

Molecular Properties

Compound Name2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol
PubChem CID69009676
Molecular FormulaC19H14Cl2FNOS
Molecular Weight394.30 g/mol
Exact Mass393.02
IUPAC Name2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol
SMILESOc1c(F)cccc1NCc1ccccc1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14Cl2FNOS/c20-14-9-8-13(10-15(14)21)25-18-7-2-1-4-12(18)11-23-17-6-3-5-16(22)19(17)24/h1-10,23-24H,11H2
InChIKeyVTWKDIFDTXFHBW-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': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol?
The IUPAC name of 2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol (CID 69009676) is 2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol.
What is the SMILES notation for 2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol?
The canonical SMILES for 2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol is Oc1c(F)cccc1NCc1ccccc1Sc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol?
The InChIKey is VTWKDIFDTXFHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2FNOS/c20-14-9-8-13(10-15(14)21)25-18-7-2-1-4-12(18)11-23-17-6-3-5-16(22)19(17)24/h1-10,23-24H,11H2.
What are the key properties of 2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol?
2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-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 2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol is sourced from PubChem (CID 69009676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).