5-amino-2-fluoro-4-(trifluoromethyl)benzenethiol

C7H5F4NS — CID 130934060

IUPAC5-amino-2-fluoro-4-(trifluoromethyl)benzenethiol
SMILESNc1cc(S)c(F)cc1C(F)(F)F
InChIInChI=1S/C7H5F4NS/c8-4-1-3(7(9,10)11)5(12)2-6(4)13/h1-2,13H,12H2
InChIKeyQXWJEZOUZKUFGZ-UHFFFAOYSA-N
MW211.18 g/mol
LogP2.72
Rot. Bonds

About 5-amino-2-fluoro-4-(trifluoromethyl)benzenethiol

5-amino-2-fluoro-4-(trifluoromethyl)benzenethiol (PubChem CID 130934060) has the molecular formula C7H5F4NS and a molecular weight of 211.18 g/mol. Its IUPAC name is 5-amino-2-fluoro-4-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name5-amino-2-fluoro-4-(trifluoromethyl)benzenethiol
PubChem CID130934060
Molecular FormulaC7H5F4NS
Molecular Weight211.18 g/mol
Exact Mass211.01
IUPAC Name5-amino-2-fluoro-4-(trifluoromethyl)benzenethiol
SMILESNc1cc(S)c(F)cc1C(F)(F)F
InChIInChI=1S/C7H5F4NS/c8-4-1-3(7(9,10)11)5(12)2-6(4)13/h1-2,13H,12H2
InChIKeyQXWJEZOUZKUFGZ-UHFFFAOYSA-N
XLogP2.72
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-diamino-2-fluorobenzenethiol
CID 67979517
5-amino-2-fluoro-4-(trifluoromethyl)benzaldehyde
CID 131075471
4-fluoro-5-nitro-2-(trifluoromethyl)aniline
CID 131316760
2,5-difluorobenzene-1,4-dithiol
CID 58340204
4-amino-2-fluoro-5-(trifluoromethyl)benzaldehyde
CID 118846166
5-amino-4-fluoro-2-(trifluoromethyl)phenol
CID 130766695
2,5-bis(trifluoromethyl)benzene-1,4-diamine;2,5-dimethylbenzene-1,4-diamine
CID 162540560
2,4,5-trifluorobenzenethiol
CID 22351592
3,6-difluoro-5-(trifluoromethyl)pyridin-2-amine
CID 171649788
2-amino-5-chloro-4-(trifluoromethyl)benzenethiol
CID 82548296
4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
CID 161352173
4-amino-2-chloro-5-(trifluoromethyl)phenol
CID 131210150

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-4-(trifluoromethyl)benzenethiol?
The IUPAC name of 5-amino-2-fluoro-4-(trifluoromethyl)benzenethiol (CID 130934060) is 5-amino-2-fluoro-4-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 5-amino-2-fluoro-4-(trifluoromethyl)benzenethiol?
The canonical SMILES for 5-amino-2-fluoro-4-(trifluoromethyl)benzenethiol is Nc1cc(S)c(F)cc1C(F)(F)F.
What is the InChIKey of 5-amino-2-fluoro-4-(trifluoromethyl)benzenethiol?
The InChIKey is QXWJEZOUZKUFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F4NS/c8-4-1-3(7(9,10)11)5(12)2-6(4)13/h1-2,13H,12H2.
What are the key properties of 5-amino-2-fluoro-4-(trifluoromethyl)benzenethiol?
5-amino-2-fluoro-4-(trifluoromethyl)benzenethiol has a molecular weight of 211.18 g/mol, XLogP of 2.72, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-4-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 130934060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).