2-amino-4-(trifluoromethoxy)benzenethiol

C7H6F3NOS — CID 154381732

IUPAC2-amino-4-(trifluoromethoxy)benzenethiol
SMILESNc1cc(OC(F)(F)F)ccc1S
InChIInChI=1S/C7H6F3NOS/c8-7(9,10)12-4-1-2-6(13)5(11)3-4/h1-3,13H,11H2
InChIKeyJFORDSPFNQLHDT-UHFFFAOYSA-N
MW209.19 g/mol
LogP2.46
Rot. Bonds1

About 2-amino-4-(trifluoromethoxy)benzenethiol

2-amino-4-(trifluoromethoxy)benzenethiol (PubChem CID 154381732) has the molecular formula C7H6F3NOS and a molecular weight of 209.19 g/mol. Its IUPAC name is 2-amino-4-(trifluoromethoxy)benzenethiol.

Molecular Properties

Compound Name2-amino-4-(trifluoromethoxy)benzenethiol
PubChem CID154381732
Molecular FormulaC7H6F3NOS
Molecular Weight209.19 g/mol
Exact Mass209.01
IUPAC Name2-amino-4-(trifluoromethoxy)benzenethiol
SMILESNc1cc(OC(F)(F)F)ccc1S
InChIInChI=1S/C7H6F3NOS/c8-7(9,10)12-4-1-2-6(13)5(11)3-4/h1-3,13H,11H2
InChIKeyJFORDSPFNQLHDT-UHFFFAOYSA-N
XLogP2.46
TPSA35.25 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 ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(trifluoromethoxy)benzenethiol
CID 170997751
1-N,1-N-dimethyl-4-(trifluoromethoxy)benzene-1,2-diamine
CID 171121684
2-isocyano-4-(trifluoromethoxy)aniline
CID 168791198
2-phenyl-4-(trifluoromethoxy)benzenethiol
CID 90189291
2-(4-methylphenyl)-5-(trifluoromethoxy)aniline
CID 146015319
2-(4-fluorophenyl)-5-(trifluoromethoxy)aniline
CID 146015322
2-dimethylphosphoryl-5-(trifluoromethoxy)aniline
CID 167150983
4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline
CID 119006097
2-(bromomethyl)-4-(trifluoromethoxy)aniline
CID 119013247
2-(difluoromethoxy)-4-(trifluoromethoxy)aniline
CID 134617226
N-[2-amino-4-(trifluoromethoxy)phenyl]acetamide
CID 14836859
2-amino-4-(trifluoromethyl)benzenethiol;hydron;chloride
CID 51064124

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(trifluoromethoxy)benzenethiol?
The IUPAC name of 2-amino-4-(trifluoromethoxy)benzenethiol (CID 154381732) is 2-amino-4-(trifluoromethoxy)benzenethiol.
What is the SMILES notation for 2-amino-4-(trifluoromethoxy)benzenethiol?
The canonical SMILES for 2-amino-4-(trifluoromethoxy)benzenethiol is Nc1cc(OC(F)(F)F)ccc1S.
What is the InChIKey of 2-amino-4-(trifluoromethoxy)benzenethiol?
The InChIKey is JFORDSPFNQLHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NOS/c8-7(9,10)12-4-1-2-6(13)5(11)3-4/h1-3,13H,11H2.
What are the key properties of 2-amino-4-(trifluoromethoxy)benzenethiol?
2-amino-4-(trifluoromethoxy)benzenethiol has a molecular weight of 209.19 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(trifluoromethoxy)benzenethiol is sourced from PubChem (CID 154381732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).