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

C18H16F3NO — CID 19887447

IUPAC1-[3,3-dimethyl-7-(trifluoromethyl)-4H-naphthalen-1-yl]pyridin-2-one
SMILESCC1(C)C=C(n2ccccc2=O)c2cc(C(F)(F)F)ccc2C1
InChIInChI=1S/C18H16F3NO/c1-17(2)10-12-6-7-13(18(19,20)21)9-14(12)15(11-17)22-8-4-3-5-16(22)23/h3-9,11H,10H2,1-2H3
InChIKeyDZESUYXYVLVQKA-UHFFFAOYSA-N
MW319.33 g/mol
LogP4.34
Rot. Bonds1

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

1-[3,3-dimethyl-7-(trifluoromethyl)-4H-naphthalen-1-yl]pyridin-2-one (PubChem CID 19887447) has the molecular formula C18H16F3NO and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-[3,3-dimethyl-7-(trifluoromethyl)-4H-naphthalen-1-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[3,3-dimethyl-7-(trifluoromethyl)-4H-naphthalen-1-yl]pyridin-2-one
PubChem CID19887447
Molecular FormulaC18H16F3NO
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name1-[3,3-dimethyl-7-(trifluoromethyl)-4H-naphthalen-1-yl]pyridin-2-one
SMILESCC1(C)C=C(n2ccccc2=O)c2cc(C(F)(F)F)ccc2C1
InChIInChI=1S/C18H16F3NO/c1-17(2)10-12-6-7-13(18(19,20)21)9-14(12)15(11-17)22-8-4-3-5-16(22)23/h3-9,11H,10H2,1-2H3
InChIKeyDZESUYXYVLVQKA-UHFFFAOYSA-N
XLogP4.34
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-7-(trifluoromethyl)-4H-naphthalen-1-yl]pyridin-2-one?
The IUPAC name of 1-[3,3-dimethyl-7-(trifluoromethyl)-4H-naphthalen-1-yl]pyridin-2-one (CID 19887447) is 1-[3,3-dimethyl-7-(trifluoromethyl)-4H-naphthalen-1-yl]pyridin-2-one.
What is the SMILES notation for 1-[3,3-dimethyl-7-(trifluoromethyl)-4H-naphthalen-1-yl]pyridin-2-one?
The canonical SMILES for 1-[3,3-dimethyl-7-(trifluoromethyl)-4H-naphthalen-1-yl]pyridin-2-one is CC1(C)C=C(n2ccccc2=O)c2cc(C(F)(F)F)ccc2C1.
What is the InChIKey of 1-[3,3-dimethyl-7-(trifluoromethyl)-4H-naphthalen-1-yl]pyridin-2-one?
The InChIKey is DZESUYXYVLVQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO/c1-17(2)10-12-6-7-13(18(19,20)21)9-14(12)15(11-17)22-8-4-3-5-16(22)23/h3-9,11H,10H2,1-2H3.
What are the key properties of 1-[3,3-dimethyl-7-(trifluoromethyl)-4H-naphthalen-1-yl]pyridin-2-one?
1-[3,3-dimethyl-7-(trifluoromethyl)-4H-naphthalen-1-yl]pyridin-2-one has a molecular weight of 319.33 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-7-(trifluoromethyl)-4H-naphthalen-1-yl]pyridin-2-one is sourced from PubChem (CID 19887447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).