1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]-3,4-dihydro-1H-naphthalen-2-one

C16H14F3NO3S — CID 3554118

IUPAC1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]-3,4-dihydro-1H-naphthalen-2-one
SMILESO=C1CCc2ccccc2C1C1C=CN(S(=O)(=O)C(F)(F)F)C=C1
InChIInChI=1S/C16H14F3NO3S/c17-16(18,19)24(22,23)20-9-7-12(8-10-20)15-13-4-2-1-3-11(13)5-6-14(15)21/h1-4,7-10,12,15H,5-6H2
InChIKeyQTYTURIUZUMPOK-UHFFFAOYSA-N
MW357.35 g/mol
LogP3.09
Rot. Bonds2

About 1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]-3,4-dihydro-1H-naphthalen-2-one

1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 3554118) has the molecular formula C16H14F3NO3S and a molecular weight of 357.35 g/mol. Its IUPAC name is 1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]-3,4-dihydro-1H-naphthalen-2-one
PubChem CID3554118
Molecular FormulaC16H14F3NO3S
Molecular Weight357.35 g/mol
Exact Mass357.06
IUPAC Name1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]-3,4-dihydro-1H-naphthalen-2-one
SMILESO=C1CCc2ccccc2C1C1C=CN(S(=O)(=O)C(F)(F)F)C=C1
InChIInChI=1S/C16H14F3NO3S/c17-16(18,19)24(22,23)20-9-7-12(8-10-20)15-13-4-2-1-3-11(13)5-6-14(15)21/h1-4,7-10,12,15H,5-6H2
InChIKeyQTYTURIUZUMPOK-UHFFFAOYSA-N
XLogP3.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]-3,4-dihydro-1H-naphthalen-2-one?
The IUPAC name of 1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]-3,4-dihydro-1H-naphthalen-2-one (CID 3554118) is 1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]-3,4-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for 1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]-3,4-dihydro-1H-naphthalen-2-one?
The canonical SMILES for 1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]-3,4-dihydro-1H-naphthalen-2-one is O=C1CCc2ccccc2C1C1C=CN(S(=O)(=O)C(F)(F)F)C=C1.
What is the InChIKey of 1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]-3,4-dihydro-1H-naphthalen-2-one?
The InChIKey is QTYTURIUZUMPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3S/c17-16(18,19)24(22,23)20-9-7-12(8-10-20)15-13-4-2-1-3-11(13)5-6-14(15)21/h1-4,7-10,12,15H,5-6H2.
What are the key properties of 1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]-3,4-dihydro-1H-naphthalen-2-one?
1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 357.35 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 3554118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).