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

C19H13Cl2F2NOS — CID 69014423

IUPAC6-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,3-difluorophenol
SMILESOc1c(NCc2ccccc2Sc2ccc(Cl)c(Cl)c2)ccc(F)c1F
InChIInChI=1S/C19H13Cl2F2NOS/c20-13-6-5-12(9-14(13)21)26-17-4-2-1-3-11(17)10-24-16-8-7-15(22)18(23)19(16)25/h1-9,24-25H,10H2
InChIKeyXZKRJTKXGOBEEQ-UHFFFAOYSA-N
MW412.29 g/mol
LogP6.74
Rot. Bonds5

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

6-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,3-difluorophenol (PubChem CID 69014423) has the molecular formula C19H13Cl2F2NOS and a molecular weight of 412.29 g/mol. Its IUPAC name is 6-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,3-difluorophenol.

Molecular Properties

Compound Name6-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,3-difluorophenol
PubChem CID69014423
Molecular FormulaC19H13Cl2F2NOS
Molecular Weight412.29 g/mol
Exact Mass411.01
IUPAC Name6-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,3-difluorophenol
SMILESOc1c(NCc2ccccc2Sc2ccc(Cl)c(Cl)c2)ccc(F)c1F
InChIInChI=1S/C19H13Cl2F2NOS/c20-13-6-5-12(9-14(13)21)26-17-4-2-1-3-11(17)10-24-16-8-7-15(22)18(23)19(16)25/h1-9,24-25H,10H2
InChIKeyXZKRJTKXGOBEEQ-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': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,3-difluorophenol?
The IUPAC name of 6-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,3-difluorophenol (CID 69014423) is 6-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,3-difluorophenol.
What is the SMILES notation for 6-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,3-difluorophenol?
The canonical SMILES for 6-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,3-difluorophenol is Oc1c(NCc2ccccc2Sc2ccc(Cl)c(Cl)c2)ccc(F)c1F.
What is the InChIKey of 6-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,3-difluorophenol?
The InChIKey is XZKRJTKXGOBEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F2NOS/c20-13-6-5-12(9-14(13)21)26-17-4-2-1-3-11(17)10-24-16-8-7-15(22)18(23)19(16)25/h1-9,24-25H,10H2.
What are the key properties of 6-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,3-difluorophenol?
6-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,3-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 6-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2,3-difluorophenol is sourced from PubChem (CID 69014423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).