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

C19H14ClF2NOS — CID 69011030

IUPAC4-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol
SMILESOc1c(F)cc(NCc2ccccc2Sc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C19H14ClF2NOS/c20-13-5-7-15(8-6-13)25-18-4-2-1-3-12(18)11-23-14-9-16(21)19(24)17(22)10-14/h1-10,23-24H,11H2
InChIKeyDRLQHJWQXNQCSG-UHFFFAOYSA-N
MW377.84 g/mol
LogP6.09
Rot. Bonds5

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

4-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol (PubChem CID 69011030) has the molecular formula C19H14ClF2NOS and a molecular weight of 377.84 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol
PubChem CID69011030
Molecular FormulaC19H14ClF2NOS
Molecular Weight377.84 g/mol
Exact Mass377.05
IUPAC Name4-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol
SMILESOc1c(F)cc(NCc2ccccc2Sc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C19H14ClF2NOS/c20-13-5-7-15(8-6-13)25-18-4-2-1-3-12(18)11-23-14-9-16(21)19(24)17(22)10-14/h1-10,23-24H,11H2
InChIKeyDRLQHJWQXNQCSG-UHFFFAOYSA-N
XLogP6.09
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.84
LogP ≤ 56.09
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-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol?
The IUPAC name of 4-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol (CID 69011030) is 4-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol?
The canonical SMILES for 4-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol is Oc1c(F)cc(NCc2ccccc2Sc2ccc(Cl)cc2)cc1F.
What is the InChIKey of 4-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol?
The InChIKey is DRLQHJWQXNQCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2NOS/c20-13-5-7-15(8-6-13)25-18-4-2-1-3-12(18)11-23-14-9-16(21)19(24)17(22)10-14/h1-10,23-24H,11H2.
What are the key properties of 4-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol?
4-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol has a molecular weight of 377.84 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2,6-difluorophenol is sourced from PubChem (CID 69011030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).