4-methyl-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohept-4-ene-1,3-dione

C16H14F3NO3 — CID 54138062

IUPAC4-methyl-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohept-4-ene-1,3-dione
SMILESCC1=CCCC(=O)C(C(=O)c2ccc(C(F)(F)F)nc2C)C1=O
InChIInChI=1S/C16H14F3NO3/c1-8-4-3-5-11(21)13(14(8)22)15(23)10-6-7-12(16(17,18)19)20-9(10)2/h4,6-7,13H,3,5H2,1-2H3
InChIKeyNZCYGMQMOQXJPW-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.09
Rot. Bonds2

About 4-methyl-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohept-4-ene-1,3-dione

4-methyl-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohept-4-ene-1,3-dione (PubChem CID 54138062) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is 4-methyl-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohept-4-ene-1,3-dione.

Molecular Properties

Compound Name4-methyl-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohept-4-ene-1,3-dione
PubChem CID54138062
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Name4-methyl-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohept-4-ene-1,3-dione
SMILESCC1=CCCC(=O)C(C(=O)c2ccc(C(F)(F)F)nc2C)C1=O
InChIInChI=1S/C16H14F3NO3/c1-8-4-3-5-11(21)13(14(8)22)15(23)10-6-7-12(16(17,18)19)20-9(10)2/h4,6-7,13H,3,5H2,1-2H3
InChIKeyNZCYGMQMOQXJPW-UHFFFAOYSA-N
XLogP3.09
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 2782900
N-cyclohexyl-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 31852499
N,2-dimethyl-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 69435136
N,2-dimethyl-N-[2-[methyl-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 112843308
3-methyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]butan-1-one
CID 167670286
N-(4-hydroxycyclohexyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 134004658
(4-ethylpiperazin-1-yl)-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 134004996
N-(2-aminoethyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 119382029
1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]piperidine-2-carboxylic acid
CID 119137791
2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
CID 87069136
3-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 119140189

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohept-4-ene-1,3-dione?
The IUPAC name of 4-methyl-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohept-4-ene-1,3-dione (CID 54138062) is 4-methyl-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohept-4-ene-1,3-dione.
What is the SMILES notation for 4-methyl-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohept-4-ene-1,3-dione?
The canonical SMILES for 4-methyl-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohept-4-ene-1,3-dione is CC1=CCCC(=O)C(C(=O)c2ccc(C(F)(F)F)nc2C)C1=O.
What is the InChIKey of 4-methyl-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohept-4-ene-1,3-dione?
The InChIKey is NZCYGMQMOQXJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c1-8-4-3-5-11(21)13(14(8)22)15(23)10-6-7-12(16(17,18)19)20-9(10)2/h4,6-7,13H,3,5H2,1-2H3.
What are the key properties of 4-methyl-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohept-4-ene-1,3-dione?
4-methyl-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohept-4-ene-1,3-dione has a molecular weight of 325.29 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohept-4-ene-1,3-dione is sourced from PubChem (CID 54138062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).