2-amino-3-(trifluoromethylsulfanyl)phenol

C7H6F3NOS — CID 172853887

IUPAC2-amino-3-(trifluoromethylsulfanyl)phenol
SMILESNc1c(O)cccc1SC(F)(F)F
InChIInChI=1S/C7H6F3NOS/c8-7(9,10)13-5-3-1-2-4(12)6(5)11/h1-3,12H,11H2
InChIKeyYKZAEAOXYVMCAQ-UHFFFAOYSA-N
MW209.19 g/mol
LogP2.59
Rot. Bonds1

About 2-amino-3-(trifluoromethylsulfanyl)phenol

2-amino-3-(trifluoromethylsulfanyl)phenol (PubChem CID 172853887) has the molecular formula C7H6F3NOS and a molecular weight of 209.19 g/mol. Its IUPAC name is 2-amino-3-(trifluoromethylsulfanyl)phenol.

Molecular Properties

Compound Name2-amino-3-(trifluoromethylsulfanyl)phenol
PubChem CID172853887
Molecular FormulaC7H6F3NOS
Molecular Weight209.19 g/mol
Exact Mass209.01
IUPAC Name2-amino-3-(trifluoromethylsulfanyl)phenol
SMILESNc1c(O)cccc1SC(F)(F)F
InChIInChI=1S/C7H6F3NOS/c8-7(9,10)13-5-3-1-2-4(12)6(5)11/h1-3,12H,11H2
InChIKeyYKZAEAOXYVMCAQ-UHFFFAOYSA-N
XLogP2.59
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-amino-3-(trifluoromethylsulfanyl)phenol?
The IUPAC name of 2-amino-3-(trifluoromethylsulfanyl)phenol (CID 172853887) is 2-amino-3-(trifluoromethylsulfanyl)phenol.
What is the SMILES notation for 2-amino-3-(trifluoromethylsulfanyl)phenol?
The canonical SMILES for 2-amino-3-(trifluoromethylsulfanyl)phenol is Nc1c(O)cccc1SC(F)(F)F.
What is the InChIKey of 2-amino-3-(trifluoromethylsulfanyl)phenol?
The InChIKey is YKZAEAOXYVMCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NOS/c8-7(9,10)13-5-3-1-2-4(12)6(5)11/h1-3,12H,11H2.
What are the key properties of 2-amino-3-(trifluoromethylsulfanyl)phenol?
2-amino-3-(trifluoromethylsulfanyl)phenol has a molecular weight of 209.19 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(trifluoromethylsulfanyl)phenol is sourced from PubChem (CID 172853887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).