2-(difluoroamino)-3,4,5-trifluorobenzenethiol

C6H2F5NS — CID 175802909

IUPAC2-(difluoroamino)-3,4,5-trifluorobenzenethiol
SMILESFc1cc(S)c(N(F)F)c(F)c1F
InChIInChI=1S/C6H2F5NS/c7-2-1-3(13)6(12(10)11)5(9)4(2)8/h1,13H
InChIKeyOEINADXSIBKSOW-UHFFFAOYSA-N
MW215.15 g/mol
LogP2.97
Rot. Bonds1

About 2-(difluoroamino)-3,4,5-trifluorobenzenethiol

2-(difluoroamino)-3,4,5-trifluorobenzenethiol (PubChem CID 175802909) has the molecular formula C6H2F5NS and a molecular weight of 215.15 g/mol. Its IUPAC name is 2-(difluoroamino)-3,4,5-trifluorobenzenethiol.

Molecular Properties

Compound Name2-(difluoroamino)-3,4,5-trifluorobenzenethiol
PubChem CID175802909
Molecular FormulaC6H2F5NS
Molecular Weight215.15 g/mol
Exact Mass214.98
IUPAC Name2-(difluoroamino)-3,4,5-trifluorobenzenethiol
SMILESFc1cc(S)c(N(F)F)c(F)c1F
InChIInChI=1S/C6H2F5NS/c7-2-1-3(13)6(12(10)11)5(9)4(2)8/h1,13H
InChIKeyOEINADXSIBKSOW-UHFFFAOYSA-N
XLogP2.97
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.15
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoroamino)-3,4,5-trifluorobenzenethiol?
The IUPAC name of 2-(difluoroamino)-3,4,5-trifluorobenzenethiol (CID 175802909) is 2-(difluoroamino)-3,4,5-trifluorobenzenethiol.
What is the SMILES notation for 2-(difluoroamino)-3,4,5-trifluorobenzenethiol?
The canonical SMILES for 2-(difluoroamino)-3,4,5-trifluorobenzenethiol is Fc1cc(S)c(N(F)F)c(F)c1F.
What is the InChIKey of 2-(difluoroamino)-3,4,5-trifluorobenzenethiol?
The InChIKey is OEINADXSIBKSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F5NS/c7-2-1-3(13)6(12(10)11)5(9)4(2)8/h1,13H.
What are the key properties of 2-(difluoroamino)-3,4,5-trifluorobenzenethiol?
2-(difluoroamino)-3,4,5-trifluorobenzenethiol has a molecular weight of 215.15 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoroamino)-3,4,5-trifluorobenzenethiol is sourced from PubChem (CID 175802909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).