2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione

C17H10F6N2O3 — CID 87069136

IUPAC2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(=O)c1cc2ccc(C(F)(F)F)nc2nc1C(F)(F)F
InChIInChI=1S/C17H10F6N2O3/c18-16(19,20)11-5-4-7-6-8(14(17(21,22)23)25-15(7)24-11)13(28)12-9(26)2-1-3-10(12)27/h4-6,12H,1-3H2
InChIKeyLPMOTOQRIXAUDY-UHFFFAOYSA-N
MW404.27 g/mol
LogP3.79
Rot. Bonds2

About 2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione

2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione (PubChem CID 87069136) has the molecular formula C17H10F6N2O3 and a molecular weight of 404.27 g/mol. Its IUPAC name is 2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
PubChem CID87069136
Molecular FormulaC17H10F6N2O3
Molecular Weight404.27 g/mol
Exact Mass404.06
IUPAC Name2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(=O)c1cc2ccc(C(F)(F)F)nc2nc1C(F)(F)F
InChIInChI=1S/C17H10F6N2O3/c18-16(19,20)11-5-4-7-6-8(14(17(21,22)23)25-15(7)24-11)13(28)12-9(26)2-1-3-10(12)27/h4-6,12H,1-3H2
InChIKeyLPMOTOQRIXAUDY-UHFFFAOYSA-N
XLogP3.79
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-methyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
CID 141247193
2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
CID 141247139
2-[6-fluoro-7-(3-methoxyazetidin-1-yl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
CID 141247208
5-methyl-2-[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
CID 141247172
7-[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]spiro[2.5]octane-6,8-dione
CID 141247186
2-[8-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-oxo-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
CID 141247217
6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 66601995
2-[2-[ethoxy(difluoro)methyl]-6-fluoro-7-methyl-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
CID 66602414
4-methyl-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohept-4-ene-1,3-dione
CID 54138062
fluoro 7-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 68640231
2-[2-methylsulfanyl-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione
CID 91156665
2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 131131432

Frequently Asked Questions

What is the IUPAC name of 2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione (CID 87069136) is 2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione is O=C1CCCC(=O)C1C(=O)c1cc2ccc(C(F)(F)F)nc2nc1C(F)(F)F.
What is the InChIKey of 2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
The InChIKey is LPMOTOQRIXAUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N2O3/c18-16(19,20)11-5-4-7-6-8(14(17(21,22)23)25-15(7)24-11)13(28)12-9(26)2-1-3-10(12)27/h4-6,12H,1-3H2.
What are the key properties of 2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione has a molecular weight of 404.27 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione is sourced from PubChem (CID 87069136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).