1-[3,3-dimethyl-4-oxo-7-(trifluoromethyl)naphthalen-1-yl]pyridin-2-one

C18H14F3NO2 — CID 14957725

IUPAC1-[3,3-dimethyl-4-oxo-7-(trifluoromethyl)naphthalen-1-yl]pyridin-2-one
SMILESCC1(C)C=C(n2ccccc2=O)c2cc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C18H14F3NO2/c1-17(2)10-14(22-8-4-3-5-15(22)23)13-9-11(18(19,20)21)6-7-12(13)16(17)24/h3-10H,1-2H3
InChIKeyHJQLTGZFCVLTCS-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.98
Rot. Bonds1

About 1-[3,3-dimethyl-4-oxo-7-(trifluoromethyl)naphthalen-1-yl]pyridin-2-one

1-[3,3-dimethyl-4-oxo-7-(trifluoromethyl)naphthalen-1-yl]pyridin-2-one (PubChem CID 14957725) has the molecular formula C18H14F3NO2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-[3,3-dimethyl-4-oxo-7-(trifluoromethyl)naphthalen-1-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[3,3-dimethyl-4-oxo-7-(trifluoromethyl)naphthalen-1-yl]pyridin-2-one
PubChem CID14957725
Molecular FormulaC18H14F3NO2
Molecular Weight333.31 g/mol
Exact Mass333.10
IUPAC Name1-[3,3-dimethyl-4-oxo-7-(trifluoromethyl)naphthalen-1-yl]pyridin-2-one
SMILESCC1(C)C=C(n2ccccc2=O)c2cc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C18H14F3NO2/c1-17(2)10-14(22-8-4-3-5-15(22)23)13-9-11(18(19,20)21)6-7-12(13)16(17)24/h3-10H,1-2H3
InChIKeyHJQLTGZFCVLTCS-UHFFFAOYSA-N
XLogP3.98
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-4-oxo-7-(trifluoromethyl)naphthalen-1-yl]pyridin-2-one?
The IUPAC name of 1-[3,3-dimethyl-4-oxo-7-(trifluoromethyl)naphthalen-1-yl]pyridin-2-one (CID 14957725) is 1-[3,3-dimethyl-4-oxo-7-(trifluoromethyl)naphthalen-1-yl]pyridin-2-one.
What is the SMILES notation for 1-[3,3-dimethyl-4-oxo-7-(trifluoromethyl)naphthalen-1-yl]pyridin-2-one?
The canonical SMILES for 1-[3,3-dimethyl-4-oxo-7-(trifluoromethyl)naphthalen-1-yl]pyridin-2-one is CC1(C)C=C(n2ccccc2=O)c2cc(C(F)(F)F)ccc2C1=O.
What is the InChIKey of 1-[3,3-dimethyl-4-oxo-7-(trifluoromethyl)naphthalen-1-yl]pyridin-2-one?
The InChIKey is HJQLTGZFCVLTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2/c1-17(2)10-14(22-8-4-3-5-15(22)23)13-9-11(18(19,20)21)6-7-12(13)16(17)24/h3-10H,1-2H3.
What are the key properties of 1-[3,3-dimethyl-4-oxo-7-(trifluoromethyl)naphthalen-1-yl]pyridin-2-one?
1-[3,3-dimethyl-4-oxo-7-(trifluoromethyl)naphthalen-1-yl]pyridin-2-one has a molecular weight of 333.31 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-4-oxo-7-(trifluoromethyl)naphthalen-1-yl]pyridin-2-one is sourced from PubChem (CID 14957725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).