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

C19H13Cl2F2NOS — CID 69009225

IUPAC4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol
SMILESOc1c(F)cc(NCc2ccccc2Sc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C19H13Cl2F2NOS/c20-14-6-5-13(9-15(14)21)26-18-4-2-1-3-11(18)10-24-12-7-16(22)19(25)17(23)8-12/h1-9,24-25H,10H2
InChIKeyIPGRMHVMCLDSOO-UHFFFAOYSA-N
MW412.29 g/mol
LogP6.74
Rot. Bonds5

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

4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol (PubChem CID 69009225) has the molecular formula C19H13Cl2F2NOS and a molecular weight of 412.29 g/mol. Its IUPAC name is 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol
PubChem CID69009225
Molecular FormulaC19H13Cl2F2NOS
Molecular Weight412.29 g/mol
Exact Mass411.01
IUPAC Name4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol
SMILESOc1c(F)cc(NCc2ccccc2Sc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C19H13Cl2F2NOS/c20-14-6-5-13(9-15(14)21)26-18-4-2-1-3-11(18)10-24-12-7-16(22)19(25)17(23)8-12/h1-9,24-25H,10H2
InChIKeyIPGRMHVMCLDSOO-UHFFFAOYSA-N
XLogP6.74
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 56.74
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]-2,6-difluorophenol?
The IUPAC name of 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol (CID 69009225) is 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol.
What is the SMILES notation for 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol?
The canonical SMILES for 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol is Oc1c(F)cc(NCc2ccccc2Sc2ccc(Cl)c(Cl)c2)cc1F.
What is the InChIKey of 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol?
The InChIKey is IPGRMHVMCLDSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F2NOS/c20-14-6-5-13(9-15(14)21)26-18-4-2-1-3-11(18)10-24-12-7-16(22)19(25)17(23)8-12/h1-9,24-25H,10H2.
What are the key properties of 4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol?
4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol has a molecular weight of 412.29 g/mol, XLogP of 6.74, 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]-2,6-difluorophenol is sourced from PubChem (CID 69009225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).