3-methyl-5-pyridin-2-yl-8-(2,2,2-trifluoroethylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one

C18H16F3NOS — CID 22120402

IUPAC3-methyl-5-pyridin-2-yl-8-(2,2,2-trifluoroethylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCC1CC(=O)c2c(SCC(F)(F)F)ccc(-c3ccccn3)c2C1
InChIInChI=1S/C18H16F3NOS/c1-11-8-13-12(14-4-2-3-7-22-14)5-6-16(17(13)15(23)9-11)24-10-18(19,20)21/h2-7,11H,8-10H2,1H3
InChIKeyMECTWHHJXPVMPB-UHFFFAOYSA-N
MW351.39 g/mol
LogP5.17
Rot. Bonds3

About 3-methyl-5-pyridin-2-yl-8-(2,2,2-trifluoroethylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one

3-methyl-5-pyridin-2-yl-8-(2,2,2-trifluoroethylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 22120402) has the molecular formula C18H16F3NOS and a molecular weight of 351.39 g/mol. Its IUPAC name is 3-methyl-5-pyridin-2-yl-8-(2,2,2-trifluoroethylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name3-methyl-5-pyridin-2-yl-8-(2,2,2-trifluoroethylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID22120402
Molecular FormulaC18H16F3NOS
Molecular Weight351.39 g/mol
Exact Mass351.09
IUPAC Name3-methyl-5-pyridin-2-yl-8-(2,2,2-trifluoroethylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCC1CC(=O)c2c(SCC(F)(F)F)ccc(-c3ccccn3)c2C1
InChIInChI=1S/C18H16F3NOS/c1-11-8-13-12(14-4-2-3-7-22-14)5-6-16(17(13)15(23)9-11)24-10-18(19,20)21/h2-7,11H,8-10H2,1H3
InChIKeyMECTWHHJXPVMPB-UHFFFAOYSA-N
XLogP5.17
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.39
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-pyridin-2-yl-8-(2,2,2-trifluoroethylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 3-methyl-5-pyridin-2-yl-8-(2,2,2-trifluoroethylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one (CID 22120402) is 3-methyl-5-pyridin-2-yl-8-(2,2,2-trifluoroethylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 3-methyl-5-pyridin-2-yl-8-(2,2,2-trifluoroethylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 3-methyl-5-pyridin-2-yl-8-(2,2,2-trifluoroethylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one is CC1CC(=O)c2c(SCC(F)(F)F)ccc(-c3ccccn3)c2C1.
What is the InChIKey of 3-methyl-5-pyridin-2-yl-8-(2,2,2-trifluoroethylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is MECTWHHJXPVMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NOS/c1-11-8-13-12(14-4-2-3-7-22-14)5-6-16(17(13)15(23)9-11)24-10-18(19,20)21/h2-7,11H,8-10H2,1H3.
What are the key properties of 3-methyl-5-pyridin-2-yl-8-(2,2,2-trifluoroethylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one?
3-methyl-5-pyridin-2-yl-8-(2,2,2-trifluoroethylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 351.39 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-pyridin-2-yl-8-(2,2,2-trifluoroethylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 22120402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).