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

C19H14F5NO2 — CID 14957726

IUPAC1-[3,3-dimethyl-4-oxo-7-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-yl]pyridin-2-one
SMILESCC1(C)C=C(n2ccccc2=O)c2cc(C(F)(F)C(F)(F)F)ccc2C1=O
InChIInChI=1S/C19H14F5NO2/c1-17(2)10-14(25-8-4-3-5-15(25)26)13-9-11(6-7-12(13)16(17)27)18(20,21)19(22,23)24/h3-10H,1-2H3
InChIKeyCMWGMFXKLPLMJK-UHFFFAOYSA-N
MW383.32 g/mol
LogP4.61
Rot. Bonds2

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

1-[3,3-dimethyl-4-oxo-7-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-yl]pyridin-2-one (PubChem CID 14957726) has the molecular formula C19H14F5NO2 and a molecular weight of 383.32 g/mol. Its IUPAC name is 1-[3,3-dimethyl-4-oxo-7-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[3,3-dimethyl-4-oxo-7-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-yl]pyridin-2-one
PubChem CID14957726
Molecular FormulaC19H14F5NO2
Molecular Weight383.32 g/mol
Exact Mass383.09
IUPAC Name1-[3,3-dimethyl-4-oxo-7-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-yl]pyridin-2-one
SMILESCC1(C)C=C(n2ccccc2=O)c2cc(C(F)(F)C(F)(F)F)ccc2C1=O
InChIInChI=1S/C19H14F5NO2/c1-17(2)10-14(25-8-4-3-5-15(25)26)13-9-11(6-7-12(13)16(17)27)18(20,21)19(22,23)24/h3-10H,1-2H3
InChIKeyCMWGMFXKLPLMJK-UHFFFAOYSA-N
XLogP4.61
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[3,3-dimethyl-4-oxo-7-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-yl]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 198778
CID 198778
CID 10006814
CID 10006814
CID 10030004
CID 10030004
CID 10053175
CID 10053175
CID 10458786
CID 10458786
CID 14957725
CID 14957725
CID 14957730
CID 14957730
CID 14957731
CID 14957731
CID 10256518
CID 10256518
CID 14957734
CID 14957734
CID 14957744
CID 14957744
CID 14957722
CID 14957722

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-4-oxo-7-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-yl]pyridin-2-one?
The IUPAC name of 1-[3,3-dimethyl-4-oxo-7-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-yl]pyridin-2-one (CID 14957726) is 1-[3,3-dimethyl-4-oxo-7-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-yl]pyridin-2-one.
What is the SMILES notation for 1-[3,3-dimethyl-4-oxo-7-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-yl]pyridin-2-one?
The canonical SMILES for 1-[3,3-dimethyl-4-oxo-7-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-yl]pyridin-2-one is CC1(C)C=C(n2ccccc2=O)c2cc(C(F)(F)C(F)(F)F)ccc2C1=O.
What is the InChIKey of 1-[3,3-dimethyl-4-oxo-7-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-yl]pyridin-2-one?
The InChIKey is CMWGMFXKLPLMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5NO2/c1-17(2)10-14(25-8-4-3-5-15(25)26)13-9-11(6-7-12(13)16(17)27)18(20,21)19(22,23)24/h3-10H,1-2H3.
What are the key properties of 1-[3,3-dimethyl-4-oxo-7-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-yl]pyridin-2-one?
1-[3,3-dimethyl-4-oxo-7-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-yl]pyridin-2-one has a molecular weight of 383.32 g/mol, XLogP of 4.61, 2 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-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-yl]pyridin-2-one is sourced from PubChem (CID 14957726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).