4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol

C19H16ClFN2OS — CID 69011299

IUPAC4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol
SMILESNc1ccc(Sc2ccc(Cl)cc2)c(CNc2ccc(O)c(F)c2)c1
InChIInChI=1S/C19H16ClFN2OS/c20-13-1-5-16(6-2-13)25-19-8-3-14(22)9-12(19)11-23-15-4-7-18(24)17(21)10-15/h1-10,23-24H,11,22H2
InChIKeyJSDMEOSIKDXDIL-UHFFFAOYSA-N
MW374.87 g/mol
LogP5.53
Rot. Bonds5

About 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol

4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol (PubChem CID 69011299) has the molecular formula C19H16ClFN2OS and a molecular weight of 374.87 g/mol. Its IUPAC name is 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol.

Molecular Properties

Compound Name4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol
PubChem CID69011299
Molecular FormulaC19H16ClFN2OS
Molecular Weight374.87 g/mol
Exact Mass374.07
IUPAC Name4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol
SMILESNc1ccc(Sc2ccc(Cl)cc2)c(CNc2ccc(O)c(F)c2)c1
InChIInChI=1S/C19H16ClFN2OS/c20-13-1-5-16(6-2-13)25-19-8-3-14(22)9-12(19)11-23-15-4-7-18(24)17(21)10-15/h1-10,23-24H,11,22H2
InChIKeyJSDMEOSIKDXDIL-UHFFFAOYSA-N
XLogP5.53
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.87
LogP ≤ 55.53
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-fluorophenol?
The IUPAC name of 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol (CID 69011299) is 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol.
What is the SMILES notation for 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol?
The canonical SMILES for 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol is Nc1ccc(Sc2ccc(Cl)cc2)c(CNc2ccc(O)c(F)c2)c1.
What is the InChIKey of 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol?
The InChIKey is JSDMEOSIKDXDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2OS/c20-13-1-5-16(6-2-13)25-19-8-3-14(22)9-12(19)11-23-15-4-7-18(24)17(21)10-15/h1-10,23-24H,11,22H2.
What are the key properties of 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol?
4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-fluorophenol has a molecular weight of 374.87 g/mol, XLogP of 5.53, 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-fluorophenol is sourced from PubChem (CID 69011299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).