2-[4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3H-chromen-4-yl]pyridine

C18H18F3NO2S — CID 23195791

IUPAC2-[4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3H-chromen-4-yl]pyridine
SMILESCOC1(c2ccccn2)CC(C)(C)Oc2ccc(SC(F)(F)F)cc21
InChIInChI=1S/C18H18F3NO2S/c1-16(2)11-17(23-3,15-6-4-5-9-22-15)13-10-12(25-18(19,20)21)7-8-14(13)24-16/h4-10H,11H2,1-3H3
InChIKeyHDQVMXRBYHOQPV-UHFFFAOYSA-N
MW369.41 g/mol
LogP5.14
Rot. Bonds3

About 2-[4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3H-chromen-4-yl]pyridine

2-[4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3H-chromen-4-yl]pyridine (PubChem CID 23195791) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-[4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3H-chromen-4-yl]pyridine.

Molecular Properties

Compound Name2-[4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3H-chromen-4-yl]pyridine
PubChem CID23195791
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name2-[4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3H-chromen-4-yl]pyridine
SMILESCOC1(c2ccccn2)CC(C)(C)Oc2ccc(SC(F)(F)F)cc21
InChIInChI=1S/C18H18F3NO2S/c1-16(2)11-17(23-3,15-6-4-5-9-22-15)13-10-12(25-18(19,20)21)7-8-14(13)24-16/h4-10H,11H2,1-3H3
InChIKeyHDQVMXRBYHOQPV-UHFFFAOYSA-N
XLogP5.14
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3H-chromen-4-yl]pyridine?
The IUPAC name of 2-[4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3H-chromen-4-yl]pyridine (CID 23195791) is 2-[4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3H-chromen-4-yl]pyridine.
What is the SMILES notation for 2-[4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3H-chromen-4-yl]pyridine?
The canonical SMILES for 2-[4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3H-chromen-4-yl]pyridine is COC1(c2ccccn2)CC(C)(C)Oc2ccc(SC(F)(F)F)cc21.
What is the InChIKey of 2-[4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3H-chromen-4-yl]pyridine?
The InChIKey is HDQVMXRBYHOQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c1-16(2)11-17(23-3,15-6-4-5-9-22-15)13-10-12(25-18(19,20)21)7-8-14(13)24-16/h4-10H,11H2,1-3H3.
What are the key properties of 2-[4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3H-chromen-4-yl]pyridine?
2-[4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3H-chromen-4-yl]pyridine has a molecular weight of 369.41 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3H-chromen-4-yl]pyridine is sourced from PubChem (CID 23195791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).