6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline

C15H9F4N3S — CID 47025957

IUPAC6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline
SMILESFc1cc(CSc2nccc(C(F)(F)F)n2)c2ncccc2c1
InChIInChI=1S/C15H9F4N3S/c16-11-6-9-2-1-4-20-13(9)10(7-11)8-23-14-21-5-3-12(22-14)15(17,18)19/h1-7H,8H2
InChIKeyLWFATKPTGFJTJY-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.47
Rot. Bonds3

About 6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline

6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline (PubChem CID 47025957) has the molecular formula C15H9F4N3S and a molecular weight of 339.32 g/mol. Its IUPAC name is 6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline.

Molecular Properties

Compound Name6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline
PubChem CID47025957
Molecular FormulaC15H9F4N3S
Molecular Weight339.32 g/mol
Exact Mass339.05
IUPAC Name6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline
SMILESFc1cc(CSc2nccc(C(F)(F)F)n2)c2ncccc2c1
InChIInChI=1S/C15H9F4N3S/c16-11-6-9-2-1-4-20-13(9)10(7-11)8-23-14-21-5-3-12(22-14)15(17,18)19/h1-7H,8H2
InChIKeyLWFATKPTGFJTJY-UHFFFAOYSA-N
XLogP4.47
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine
CID 60593655
2-[(6-fluoroquinolin-8-yl)methylsulfanyl]aniline
CID 43249014
6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine
CID 18226481
3-(6-fluoroquinolin-8-yl)propan-1-amine
CID 82576719
methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 2809296
(2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol
CID 97079677
1-(6-fluoroquinolin-8-yl)-N-methylmethanamine
CID 115697313
8-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-6-fluoroquinoline
CID 38827126
8-(azetidin-3-ylmethylsulfanylmethyl)-6-fluoroquinoline
CID 66289908
3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 38829878
(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid
CID 61141175
2-ethyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 47143091

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline?
The IUPAC name of 6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline (CID 47025957) is 6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline.
What is the SMILES notation for 6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline?
The canonical SMILES for 6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline is Fc1cc(CSc2nccc(C(F)(F)F)n2)c2ncccc2c1.
What is the InChIKey of 6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline?
The InChIKey is LWFATKPTGFJTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4N3S/c16-11-6-9-2-1-4-20-13(9)10(7-11)8-23-14-21-5-3-12(22-14)15(17,18)19/h1-7H,8H2.
What are the key properties of 6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline?
6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline has a molecular weight of 339.32 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline is sourced from PubChem (CID 47025957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).