[2-hydroxy-5-(trifluoromethyl)phenyl] cyanate

C8H4F3NO2 — CID 143368578

IUPAC[2-hydroxy-5-(trifluoromethyl)phenyl] cyanate
SMILESN#COc1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C8H4F3NO2/c9-8(10,11)5-1-2-6(13)7(3-5)14-4-12/h1-3,13H
InChIKeyIHXJTHBWNMFBPF-UHFFFAOYSA-N
MW203.12 g/mol
LogP2.27
Rot. Bonds1

About [2-hydroxy-5-(trifluoromethyl)phenyl] cyanate

[2-hydroxy-5-(trifluoromethyl)phenyl] cyanate (PubChem CID 143368578) has the molecular formula C8H4F3NO2 and a molecular weight of 203.12 g/mol. Its IUPAC name is [2-hydroxy-5-(trifluoromethyl)phenyl] cyanate.

Molecular Properties

Compound Name[2-hydroxy-5-(trifluoromethyl)phenyl] cyanate
PubChem CID143368578
Molecular FormulaC8H4F3NO2
Molecular Weight203.12 g/mol
Exact Mass203.02
IUPAC Name[2-hydroxy-5-(trifluoromethyl)phenyl] cyanate
SMILESN#COc1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C8H4F3NO2/c9-8(10,11)5-1-2-6(13)7(3-5)14-4-12/h1-3,13H
InChIKeyIHXJTHBWNMFBPF-UHFFFAOYSA-N
XLogP2.27
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.12
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-(trifluoromethyl)phenyl] cyanate?
The IUPAC name of [2-hydroxy-5-(trifluoromethyl)phenyl] cyanate (CID 143368578) is [2-hydroxy-5-(trifluoromethyl)phenyl] cyanate.
What is the SMILES notation for [2-hydroxy-5-(trifluoromethyl)phenyl] cyanate?
The canonical SMILES for [2-hydroxy-5-(trifluoromethyl)phenyl] cyanate is N#COc1cc(C(F)(F)F)ccc1O.
What is the InChIKey of [2-hydroxy-5-(trifluoromethyl)phenyl] cyanate?
The InChIKey is IHXJTHBWNMFBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO2/c9-8(10,11)5-1-2-6(13)7(3-5)14-4-12/h1-3,13H.
What are the key properties of [2-hydroxy-5-(trifluoromethyl)phenyl] cyanate?
[2-hydroxy-5-(trifluoromethyl)phenyl] cyanate has a molecular weight of 203.12 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-(trifluoromethyl)phenyl] cyanate is sourced from PubChem (CID 143368578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).