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

C14H13F2NO2S — CID 43673098

IUPAC4-[[4-(difluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2ccc(SC(F)F)cc2)c(O)c1
InChIInChI=1S/C14H13F2NO2S/c15-14(16)20-12-5-2-10(3-6-12)17-8-9-1-4-11(18)7-13(9)19/h1-7,14,17-19H,8H2
InChIKeyJHBWBRJLDSCKRJ-UHFFFAOYSA-N
MW297.33 g/mol
LogP4.02
Rot. Bonds5

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

4-[[4-(difluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol (PubChem CID 43673098) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-[[4-(difluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[4-(difluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol
PubChem CID43673098
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Name4-[[4-(difluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2ccc(SC(F)F)cc2)c(O)c1
InChIInChI=1S/C14H13F2NO2S/c15-14(16)20-12-5-2-10(3-6-12)17-8-9-1-4-11(18)7-13(9)19/h1-7,14,17-19H,8H2
InChIKeyJHBWBRJLDSCKRJ-UHFFFAOYSA-N
XLogP4.02
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 54.02
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-[[4-(difluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[4-(difluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol (CID 43673098) is 4-[[4-(difluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[4-(difluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[4-(difluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol is Oc1ccc(CNc2ccc(SC(F)F)cc2)c(O)c1.
What is the InChIKey of 4-[[4-(difluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol?
The InChIKey is JHBWBRJLDSCKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c15-14(16)20-12-5-2-10(3-6-12)17-8-9-1-4-11(18)7-13(9)19/h1-7,14,17-19H,8H2.
What are the key properties of 4-[[4-(difluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol?
4-[[4-(difluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol has a molecular weight of 297.33 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol is sourced from PubChem (CID 43673098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).