4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol

C19H15ClF2N2OS — CID 69014457

IUPAC4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol
SMILESNc1ccc(Sc2ccc(Cl)cc2)c(CNc2cc(F)c(O)c(F)c2)c1
InChIInChI=1S/C19H15ClF2N2OS/c20-12-1-4-15(5-2-12)26-18-6-3-13(23)7-11(18)10-24-14-8-16(21)19(25)17(22)9-14/h1-9,24-25H,10,23H2
InChIKeyCTAFCILMDSXWPM-UHFFFAOYSA-N
MW392.86 g/mol
LogP5.67
Rot. Bonds5

About 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol

4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol (PubChem CID 69014457) has the molecular formula C19H15ClF2N2OS and a molecular weight of 392.86 g/mol. Its IUPAC name is 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol
PubChem CID69014457
Molecular FormulaC19H15ClF2N2OS
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol
SMILESNc1ccc(Sc2ccc(Cl)cc2)c(CNc2cc(F)c(O)c(F)c2)c1
InChIInChI=1S/C19H15ClF2N2OS/c20-12-1-4-15(5-2-12)26-18-6-3-13(23)7-11(18)10-24-14-8-16(21)19(25)17(22)9-14/h1-9,24-25H,10,23H2
InChIKeyCTAFCILMDSXWPM-UHFFFAOYSA-N
XLogP5.67
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.86
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol?
The IUPAC name of 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol (CID 69014457) is 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol.
What is the SMILES notation for 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol?
The canonical SMILES for 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol is Nc1ccc(Sc2ccc(Cl)cc2)c(CNc2cc(F)c(O)c(F)c2)c1.
What is the InChIKey of 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol?
The InChIKey is CTAFCILMDSXWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N2OS/c20-12-1-4-15(5-2-12)26-18-6-3-13(23)7-11(18)10-24-14-8-16(21)19(25)17(22)9-14/h1-9,24-25H,10,23H2.
What are the key properties of 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol?
4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol has a molecular weight of 392.86 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol is sourced from PubChem (CID 69014457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).