3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-5-methoxypyridine

C18H16F3NO2S — CID 23195790

IUPAC3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-5-methoxypyridine
SMILESCOc1cncc(C2=CC(C)(C)Oc3ccc(SC(F)(F)F)cc32)c1
InChIInChI=1S/C18H16F3NO2S/c1-17(2)8-15(11-6-12(23-3)10-22-9-11)14-7-13(25-18(19,20)21)4-5-16(14)24-17/h4-10H,1-3H3
InChIKeyAORZGXCHFIDCCQ-UHFFFAOYSA-N
MW367.39 g/mol
LogP5.30
Rot. Bonds3

About 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-5-methoxypyridine

3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-5-methoxypyridine (PubChem CID 23195790) has the molecular formula C18H16F3NO2S and a molecular weight of 367.39 g/mol. Its IUPAC name is 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-5-methoxypyridine.

Molecular Properties

Compound Name3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-5-methoxypyridine
PubChem CID23195790
Molecular FormulaC18H16F3NO2S
Molecular Weight367.39 g/mol
Exact Mass367.09
IUPAC Name3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-5-methoxypyridine
SMILESCOc1cncc(C2=CC(C)(C)Oc3ccc(SC(F)(F)F)cc32)c1
InChIInChI=1S/C18H16F3NO2S/c1-17(2)8-15(11-6-12(23-3)10-22-9-11)14-7-13(25-18(19,20)21)4-5-16(14)24-17/h4-10H,1-3H3
InChIKeyAORZGXCHFIDCCQ-UHFFFAOYSA-N
XLogP5.30
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.39
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-5-methoxypyridine?
The IUPAC name of 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-5-methoxypyridine (CID 23195790) is 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-5-methoxypyridine.
What is the SMILES notation for 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-5-methoxypyridine?
The canonical SMILES for 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-5-methoxypyridine is COc1cncc(C2=CC(C)(C)Oc3ccc(SC(F)(F)F)cc32)c1.
What is the InChIKey of 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-5-methoxypyridine?
The InChIKey is AORZGXCHFIDCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2S/c1-17(2)8-15(11-6-12(23-3)10-22-9-11)14-7-13(25-18(19,20)21)4-5-16(14)24-17/h4-10H,1-3H3.
What are the key properties of 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-5-methoxypyridine?
3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-5-methoxypyridine has a molecular weight of 367.39 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-5-methoxypyridine is sourced from PubChem (CID 23195790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).