6-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione

C13H9F4NOS — CID 106520913

IUPAC6-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCOc1ccc(-c2cc(C(F)(F)F)cc(=S)[nH]2)c(F)c1
InChIInChI=1S/C13H9F4NOS/c1-19-8-2-3-9(10(14)6-8)11-4-7(13(15,16)17)5-12(20)18-11/h2-6H,1H3,(H,18,20)
InChIKeyKUNVYHUDVRFHQW-UHFFFAOYSA-N
MW303.28 g/mol
LogP4.58
Rot. Bonds2

About 6-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione

6-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione (PubChem CID 106520913) has the molecular formula C13H9F4NOS and a molecular weight of 303.28 g/mol. Its IUPAC name is 6-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name6-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
PubChem CID106520913
Molecular FormulaC13H9F4NOS
Molecular Weight303.28 g/mol
Exact Mass303.03
IUPAC Name6-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCOc1ccc(-c2cc(C(F)(F)F)cc(=S)[nH]2)c(F)c1
InChIInChI=1S/C13H9F4NOS/c1-19-8-2-3-9(10(14)6-8)11-4-7(13(15,16)17)5-12(20)18-11/h2-6H,1H3,(H,18,20)
InChIKeyKUNVYHUDVRFHQW-UHFFFAOYSA-N
XLogP4.58
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 106516835
4-(trifluoromethyl)-6-(2,4,5-trifluorophenyl)-1H-pyridine-2-thione
CID 106520196
4-(trifluoromethyl)-6-(2,3,4-trifluorophenyl)-1H-pyridine-2-thione
CID 106517660
2-(2-fluoro-4-methoxyphenyl)-1H-pyridine-4-thione
CID 106520915
2-(2-fluoro-4-methoxyphenyl)-5-(trifluoromethyl)phenol
CID 172907025
6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 106514338
6-(2-fluoro-4-methoxyphenyl)-1H-pyrimidine-2-thione
CID 106520926
4-(2-fluoro-4-methoxyphenyl)-1H-pyridazine-6-thione
CID 106520950
2-fluoro-1-(4-fluorophenyl)-4-methoxybenzene
CID 46312221
2-(2-fluoro-4-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene
CID 139856467
4-amino-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 102883560
2-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethoxy)aniline
CID 172676520

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The IUPAC name of 6-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione (CID 106520913) is 6-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 6-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The canonical SMILES for 6-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione is COc1ccc(-c2cc(C(F)(F)F)cc(=S)[nH]2)c(F)c1.
What is the InChIKey of 6-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The InChIKey is KUNVYHUDVRFHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NOS/c1-19-8-2-3-9(10(14)6-8)11-4-7(13(15,16)17)5-12(20)18-11/h2-6H,1H3,(H,18,20).
What are the key properties of 6-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
6-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione has a molecular weight of 303.28 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 106520913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).