2-[[5-amino-2-(4-fluorophenyl)sulfanylphenyl]methylamino]-4-chlorophenol

C19H16ClFN2OS — CID 142673906

IUPAC2-[[5-amino-2-(4-fluorophenyl)sulfanylphenyl]methylamino]-4-chlorophenol
SMILESNc1ccc(Sc2ccc(F)cc2)c(CNc2cc(Cl)ccc2O)c1
InChIInChI=1S/C19H16ClFN2OS/c20-13-1-7-18(24)17(10-13)23-11-12-9-15(22)4-8-19(12)25-16-5-2-14(21)3-6-16/h1-10,23-24H,11,22H2
InChIKeyLZUKGBMYKZXFMV-UHFFFAOYSA-N
MW374.87 g/mol
LogP5.53
Rot. Bonds5

About 2-[[5-amino-2-(4-fluorophenyl)sulfanylphenyl]methylamino]-4-chlorophenol

2-[[5-amino-2-(4-fluorophenyl)sulfanylphenyl]methylamino]-4-chlorophenol (PubChem CID 142673906) has the molecular formula C19H16ClFN2OS and a molecular weight of 374.87 g/mol. Its IUPAC name is 2-[[5-amino-2-(4-fluorophenyl)sulfanylphenyl]methylamino]-4-chlorophenol.

Molecular Properties

Compound Name2-[[5-amino-2-(4-fluorophenyl)sulfanylphenyl]methylamino]-4-chlorophenol
PubChem CID142673906
Molecular FormulaC19H16ClFN2OS
Molecular Weight374.87 g/mol
Exact Mass374.07
IUPAC Name2-[[5-amino-2-(4-fluorophenyl)sulfanylphenyl]methylamino]-4-chlorophenol
SMILESNc1ccc(Sc2ccc(F)cc2)c(CNc2cc(Cl)ccc2O)c1
InChIInChI=1S/C19H16ClFN2OS/c20-13-1-7-18(24)17(10-13)23-11-12-9-15(22)4-8-19(12)25-16-5-2-14(21)3-6-16/h1-10,23-24H,11,22H2
InChIKeyLZUKGBMYKZXFMV-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': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-(4-fluorophenyl)sulfanylphenyl]methylamino]-4-chlorophenol?
The IUPAC name of 2-[[5-amino-2-(4-fluorophenyl)sulfanylphenyl]methylamino]-4-chlorophenol (CID 142673906) is 2-[[5-amino-2-(4-fluorophenyl)sulfanylphenyl]methylamino]-4-chlorophenol.
What is the SMILES notation for 2-[[5-amino-2-(4-fluorophenyl)sulfanylphenyl]methylamino]-4-chlorophenol?
The canonical SMILES for 2-[[5-amino-2-(4-fluorophenyl)sulfanylphenyl]methylamino]-4-chlorophenol is Nc1ccc(Sc2ccc(F)cc2)c(CNc2cc(Cl)ccc2O)c1.
What is the InChIKey of 2-[[5-amino-2-(4-fluorophenyl)sulfanylphenyl]methylamino]-4-chlorophenol?
The InChIKey is LZUKGBMYKZXFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2OS/c20-13-1-7-18(24)17(10-13)23-11-12-9-15(22)4-8-19(12)25-16-5-2-14(21)3-6-16/h1-10,23-24H,11,22H2.
What are the key properties of 2-[[5-amino-2-(4-fluorophenyl)sulfanylphenyl]methylamino]-4-chlorophenol?
2-[[5-amino-2-(4-fluorophenyl)sulfanylphenyl]methylamino]-4-chlorophenol 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 2-[[5-amino-2-(4-fluorophenyl)sulfanylphenyl]methylamino]-4-chlorophenol is sourced from PubChem (CID 142673906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).