4-[[2-(trifluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol

C14H12F3NO2S — CID 43676692

IUPAC4-[[2-(trifluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2ccccc2SC(F)(F)F)c(O)c1
InChIInChI=1S/C14H12F3NO2S/c15-14(16,17)21-13-4-2-1-3-11(13)18-8-9-5-6-10(19)7-12(9)20/h1-7,18-20H,8H2
InChIKeyHDRUQLJHJLAHQJ-UHFFFAOYSA-N
MW315.32 g/mol
LogP4.32
Rot. Bonds4

About 4-[[2-(trifluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol

4-[[2-(trifluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol (PubChem CID 43676692) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is 4-[[2-(trifluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[2-(trifluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol
PubChem CID43676692
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name4-[[2-(trifluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2ccccc2SC(F)(F)F)c(O)c1
InChIInChI=1S/C14H12F3NO2S/c15-14(16,17)21-13-4-2-1-3-11(13)18-8-9-5-6-10(19)7-12(9)20/h1-7,18-20H,8H2
InChIKeyHDRUQLJHJLAHQJ-UHFFFAOYSA-N
XLogP4.32
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 54.32
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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Related Compounds

N-(2-fluorophenyl)-2,4-dihydroxy-benzenecarbothioamide
CID 135417227
N-(2,4-difluorophenyl)-2,4-dihydroxy-benzenecarbothioamide
CID 135433828
N-(3-fluorophenyl)-2,4-dihydroxy-benzenecarbothioamide
CID 135503540
2,4-dihydroxy-N-[3-(trifluoromethyl)phenyl]benzenecarbothioamide
CID 135513878
4-[Anilino(sulfanyl)methylidene]-3-hydroxycyclohexa-2,5-dien-1-one
CID 135453864
N-(5-fluoro-2-methyl-phenyl)-2,4-dihydroxy-benzenecarbothioamide
CID 135411224
N-(4-fluorophenyl)-2,4-dihydroxy-benzenecarbothioamide
CID 135536666
N-[3,5-bis(trifluoromethyl)phenyl]-2,4-dihydroxybenzenecarbothioamide
CID 136249290
3-Hydroxy-4-{sulfanyl[4-(trifluoromethyl)anilino]methylidene}cyclohexa-2,5-dien-1-one
CID 136257506
4-{[2-(Trifluoromethyl)anilino]methyl}benzene-1,3-diol
CID 28443117
4-[[3-(Trifluoromethyl)anilino]methyl]benzene-1,3-diol
CID 28443176
4-[[2-(Difluoromethylsulfanyl)anilino]methyl]phenol
CID 28444850

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(trifluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[2-(trifluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol (CID 43676692) is 4-[[2-(trifluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[2-(trifluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[2-(trifluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol is Oc1ccc(CNc2ccccc2SC(F)(F)F)c(O)c1.
What is the InChIKey of 4-[[2-(trifluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol?
The InChIKey is HDRUQLJHJLAHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c15-14(16,17)21-13-4-2-1-3-11(13)18-8-9-5-6-10(19)7-12(9)20/h1-7,18-20H,8H2.
What are the key properties of 4-[[2-(trifluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol?
4-[[2-(trifluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol has a molecular weight of 315.32 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trifluoromethylsulfanyl)anilino]methyl]benzene-1,3-diol is sourced from PubChem (CID 43676692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).