[2-amino-3-(trifluoromethyl)phenyl] thiocyanate

C8H5F3N2S — CID 86767824

IUPAC[2-amino-3-(trifluoromethyl)phenyl] thiocyanate
SMILESN#CSc1cccc(C(F)(F)F)c1N
InChIInChI=1S/C8H5F3N2S/c9-8(10,11)5-2-1-3-6(7(5)13)14-4-12/h1-3H,13H2
InChIKeyOBKYVNMQPQBRSE-UHFFFAOYSA-N
MW218.20 g/mol
LogP2.86
Rot. Bonds1

About [2-amino-3-(trifluoromethyl)phenyl] thiocyanate

[2-amino-3-(trifluoromethyl)phenyl] thiocyanate (PubChem CID 86767824) has the molecular formula C8H5F3N2S and a molecular weight of 218.20 g/mol. Its IUPAC name is [2-amino-3-(trifluoromethyl)phenyl] thiocyanate.

Molecular Properties

Compound Name[2-amino-3-(trifluoromethyl)phenyl] thiocyanate
PubChem CID86767824
Molecular FormulaC8H5F3N2S
Molecular Weight218.20 g/mol
Exact Mass218.01
IUPAC Name[2-amino-3-(trifluoromethyl)phenyl] thiocyanate
SMILESN#CSc1cccc(C(F)(F)F)c1N
InChIInChI=1S/C8H5F3N2S/c9-8(10,11)5-2-1-3-6(7(5)13)14-4-12/h1-3H,13H2
InChIKeyOBKYVNMQPQBRSE-UHFFFAOYSA-N
XLogP2.86
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(trifluoromethyl)phenyl] thiocyanate?
The IUPAC name of [2-amino-3-(trifluoromethyl)phenyl] thiocyanate (CID 86767824) is [2-amino-3-(trifluoromethyl)phenyl] thiocyanate.
What is the SMILES notation for [2-amino-3-(trifluoromethyl)phenyl] thiocyanate?
The canonical SMILES for [2-amino-3-(trifluoromethyl)phenyl] thiocyanate is N#CSc1cccc(C(F)(F)F)c1N.
What is the InChIKey of [2-amino-3-(trifluoromethyl)phenyl] thiocyanate?
The InChIKey is OBKYVNMQPQBRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2S/c9-8(10,11)5-2-1-3-6(7(5)13)14-4-12/h1-3H,13H2.
What are the key properties of [2-amino-3-(trifluoromethyl)phenyl] thiocyanate?
[2-amino-3-(trifluoromethyl)phenyl] thiocyanate has a molecular weight of 218.20 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-(trifluoromethyl)phenyl] thiocyanate is sourced from PubChem (CID 86767824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).