3-isothiocyanato-2-[2-(trifluoromethoxy)phenoxy]pyridine

C13H7F3N2O2S — CID 59857425

IUPAC3-isothiocyanato-2-[2-(trifluoromethoxy)phenoxy]pyridine
SMILESFC(F)(F)Oc1ccccc1Oc1ncccc1N=C=S
InChIInChI=1S/C13H7F3N2O2S/c14-13(15,16)20-11-6-2-1-5-10(11)19-12-9(18-8-21)4-3-7-17-12/h1-7H
InChIKeyCOKNCZBZJVBZJH-UHFFFAOYSA-N
MW312.27 g/mol
LogP4.51
Rot. Bonds4

About 3-isothiocyanato-2-[2-(trifluoromethoxy)phenoxy]pyridine

3-isothiocyanato-2-[2-(trifluoromethoxy)phenoxy]pyridine (PubChem CID 59857425) has the molecular formula C13H7F3N2O2S and a molecular weight of 312.27 g/mol. Its IUPAC name is 3-isothiocyanato-2-[2-(trifluoromethoxy)phenoxy]pyridine.

Molecular Properties

Compound Name3-isothiocyanato-2-[2-(trifluoromethoxy)phenoxy]pyridine
PubChem CID59857425
Molecular FormulaC13H7F3N2O2S
Molecular Weight312.27 g/mol
Exact Mass312.02
IUPAC Name3-isothiocyanato-2-[2-(trifluoromethoxy)phenoxy]pyridine
SMILESFC(F)(F)Oc1ccccc1Oc1ncccc1N=C=S
InChIInChI=1S/C13H7F3N2O2S/c14-13(15,16)20-11-6-2-1-5-10(11)19-12-9(18-8-21)4-3-7-17-12/h1-7H
InChIKeyCOKNCZBZJVBZJH-UHFFFAOYSA-N
XLogP4.51
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-isothiocyanato-2-[2-(trifluoromethoxy)phenoxy]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-isothiocyanato-2-(4-methoxyphenoxy)pyridine
CID 21487099
2-ethoxy-3-isothiocyanatopyridine
CID 89239471
1-isocyanato-2-(trifluoromethoxy)benzene
CID 608953
N'-[2-(trifluoromethoxy)phenyl]ethanimidamide
CID 63173340
2-isothiocyanato-3-methoxypyridine
CID 119088384
1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea
CID 68529970
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847917
3-ethyl-2-(trifluoromethoxy)pyridine
CID 166104126
2-[3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 130046963
6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione
CID 106514791
3-iodo-2-(2-iodophenoxy)pyridine
CID 11475735
2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenol
CID 60869902

Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-2-[2-(trifluoromethoxy)phenoxy]pyridine?
The IUPAC name of 3-isothiocyanato-2-[2-(trifluoromethoxy)phenoxy]pyridine (CID 59857425) is 3-isothiocyanato-2-[2-(trifluoromethoxy)phenoxy]pyridine.
What is the SMILES notation for 3-isothiocyanato-2-[2-(trifluoromethoxy)phenoxy]pyridine?
The canonical SMILES for 3-isothiocyanato-2-[2-(trifluoromethoxy)phenoxy]pyridine is FC(F)(F)Oc1ccccc1Oc1ncccc1N=C=S.
What is the InChIKey of 3-isothiocyanato-2-[2-(trifluoromethoxy)phenoxy]pyridine?
The InChIKey is COKNCZBZJVBZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2S/c14-13(15,16)20-11-6-2-1-5-10(11)19-12-9(18-8-21)4-3-7-17-12/h1-7H.
What are the key properties of 3-isothiocyanato-2-[2-(trifluoromethoxy)phenoxy]pyridine?
3-isothiocyanato-2-[2-(trifluoromethoxy)phenoxy]pyridine has a molecular weight of 312.27 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-2-[2-(trifluoromethoxy)phenoxy]pyridine is sourced from PubChem (CID 59857425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).