4-[1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzene-1,3-diol

C15H15F2NO2S — CID 43673148

IUPAC4-[1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzene-1,3-diol
SMILESCC(Nc1ccc(SC(F)F)cc1)c1ccc(O)cc1O
InChIInChI=1S/C15H15F2NO2S/c1-9(13-7-4-11(19)8-14(13)20)18-10-2-5-12(6-3-10)21-15(16)17/h2-9,15,18-20H,1H3
InChIKeyXJQOCYWKWACKDT-UHFFFAOYSA-N
MW311.35 g/mol
LogP4.59
Rot. Bonds5

About 4-[1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzene-1,3-diol

4-[1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzene-1,3-diol (PubChem CID 43673148) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is 4-[1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzene-1,3-diol
PubChem CID43673148
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Name4-[1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzene-1,3-diol
SMILESCC(Nc1ccc(SC(F)F)cc1)c1ccc(O)cc1O
InChIInChI=1S/C15H15F2NO2S/c1-9(13-7-4-11(19)8-14(13)20)18-10-2-5-12(6-3-10)21-15(16)17/h2-9,15,18-20H,1H3
InChIKeyXJQOCYWKWACKDT-UHFFFAOYSA-N
XLogP4.59
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzene-1,3-diol (CID 43673148) is 4-[1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzene-1,3-diol is CC(Nc1ccc(SC(F)F)cc1)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzene-1,3-diol?
The InChIKey is XJQOCYWKWACKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c1-9(13-7-4-11(19)8-14(13)20)18-10-2-5-12(6-3-10)21-15(16)17/h2-9,15,18-20H,1H3.
What are the key properties of 4-[1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzene-1,3-diol?
4-[1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzene-1,3-diol has a molecular weight of 311.35 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 43673148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).