6-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione

C11H6F4N2S — CID 107292703

IUPAC6-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESFc1ccc(-c2cc(=S)nc[nH]2)cc1C(F)(F)F
InChIInChI=1S/C11H6F4N2S/c12-8-2-1-6(3-7(8)11(13,14)15)9-4-10(18)17-5-16-9/h1-5H,(H,16,17,18)
InChIKeyKKAANBKTXOJGTC-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.96
Rot. Bonds1

About 6-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione

6-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (PubChem CID 107292703) has the molecular formula C11H6F4N2S and a molecular weight of 274.24 g/mol. Its IUPAC name is 6-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
PubChem CID107292703
Molecular FormulaC11H6F4N2S
Molecular Weight274.24 g/mol
Exact Mass274.02
IUPAC Name6-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESFc1ccc(-c2cc(=S)nc[nH]2)cc1C(F)(F)F
InChIInChI=1S/C11H6F4N2S/c12-8-2-1-6(3-7(8)11(13,14)15)9-4-10(18)17-5-16-9/h1-5H,(H,16,17,18)
InChIKeyKKAANBKTXOJGTC-UHFFFAOYSA-N
XLogP3.96
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.96
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

4-(3-chlorophenyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 45156540
6-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one
CID 107292674
5-fluoro-2-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine
CID 130181966
5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridin-2-amine
CID 25184302
4-(4-bromophenyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 125457222
2-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]aniline
CID 107289637
5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 107289625
5-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-1H-pyridin-2-one
CID 107290813
2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpyrimidine
CID 21025867
3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 54772290
1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
CID 20824744
ethane;1-fluoro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene
CID 169205433

Frequently Asked Questions

What is the IUPAC name of 6-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (CID 107292703) is 6-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is Fc1ccc(-c2cc(=S)nc[nH]2)cc1C(F)(F)F.
What is the InChIKey of 6-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The InChIKey is KKAANBKTXOJGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4N2S/c12-8-2-1-6(3-7(8)11(13,14)15)9-4-10(18)17-5-16-9/h1-5H,(H,16,17,18).
What are the key properties of 6-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
6-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione has a molecular weight of 274.24 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 107292703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).