3-isothiocyanato-1-(trideuteriomethyl)-5-(trifluoromethyl)pyridin-2-one

C8H5F3N2OS — CID 164560094

IUPAC3-isothiocyanato-1-(trideuteriomethyl)-5-(trifluoromethyl)pyridin-2-one
SMILES[2H]C([2H])([2H])n1cc(C(F)(F)F)cc(N=C=S)c1=O
InChIInChI=1S/C8H5F3N2OS/c1-13-3-5(8(9,10)11)2-6(7(13)14)12-4-15/h2-3H,1H3/i1D3
InChIKeyOCGYWJIRMVEIHK-FIBGUPNXSA-N
MW237.22 g/mol
LogP2.14
Rot. Bonds2

About 3-isothiocyanato-1-(trideuteriomethyl)-5-(trifluoromethyl)pyridin-2-one

3-isothiocyanato-1-(trideuteriomethyl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 164560094) has the molecular formula C8H5F3N2OS and a molecular weight of 237.22 g/mol. Its IUPAC name is 3-isothiocyanato-1-(trideuteriomethyl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-isothiocyanato-1-(trideuteriomethyl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID164560094
Molecular FormulaC8H5F3N2OS
Molecular Weight237.22 g/mol
Exact Mass237.03
IUPAC Name3-isothiocyanato-1-(trideuteriomethyl)-5-(trifluoromethyl)pyridin-2-one
SMILES[2H]C([2H])([2H])n1cc(C(F)(F)F)cc(N=C=S)c1=O
InChIInChI=1S/C8H5F3N2OS/c1-13-3-5(8(9,10)11)2-6(7(13)14)12-4-15/h2-3H,1H3/i1D3
InChIKeyOCGYWJIRMVEIHK-FIBGUPNXSA-N
XLogP2.14
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-isothiocyanato-1-methyl-4-(trifluoromethyl)benzene
CID 66477174
1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one
CID 164558584
2-tert-butyl-1-methyl-4-(trifluoromethyl)pyrrole
CID 102054307
4-isothiocyanato-3-(trifluoromethyl)phenol
CID 170457991
4-isothiocyanato-6-(trifluoromethyl)quinoline
CID 86239188
tert-butyl N-(methylcarbamoyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 170788822
1,3,5-tritert-butyl-2-isothiocyanatobenzene
CID 13308804
1-(2-amino-2-methylpropyl)-3-chloro-5-(trifluoromethyl)pyridin-2-one
CID 82144141
[2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl N-tert-butylcarbamate
CID 163282983
1-tert-butyl-3,5-diisothiocyanato-2,4-dimethylbenzene
CID 91417715
1-(1,1-difluoroethyl)-3-isocyanato-5-(trifluoromethyl)benzene
CID 162577062
3,5-bis(trifluoromethyl)benzoyl isothiocyanate
CID 16776495

Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-1-(trideuteriomethyl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-isothiocyanato-1-(trideuteriomethyl)-5-(trifluoromethyl)pyridin-2-one (CID 164560094) is 3-isothiocyanato-1-(trideuteriomethyl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-isothiocyanato-1-(trideuteriomethyl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-isothiocyanato-1-(trideuteriomethyl)-5-(trifluoromethyl)pyridin-2-one is [2H]C([2H])([2H])n1cc(C(F)(F)F)cc(N=C=S)c1=O.
What is the InChIKey of 3-isothiocyanato-1-(trideuteriomethyl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is OCGYWJIRMVEIHK-FIBGUPNXSA-N. The full InChI is InChI=1S/C8H5F3N2OS/c1-13-3-5(8(9,10)11)2-6(7(13)14)12-4-15/h2-3H,1H3/i1D3.
What are the key properties of 3-isothiocyanato-1-(trideuteriomethyl)-5-(trifluoromethyl)pyridin-2-one?
3-isothiocyanato-1-(trideuteriomethyl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 237.22 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-1-(trideuteriomethyl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 164560094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).