1-(5-fluoro-2-pyridinyl)-2,4,4-trimethylpentane-1,3-dione

C13H16FNO2 — CID 112583432

IUPAC1-(5-fluoro-2-pyridinyl)-2,4,4-trimethylpentane-1,3-dione
SMILESCC(C(=O)c1ccc(F)cn1)C(=O)C(C)(C)C
InChIInChI=1S/C13H16FNO2/c1-8(12(17)13(2,3)4)11(16)10-6-5-9(14)7-15-10/h5-8H,1-4H3
InChIKeyVSWWLSGQSAFFGB-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.65
Rot. Bonds3

About 1-(5-fluoro-2-pyridinyl)-2,4,4-trimethylpentane-1,3-dione

1-(5-fluoro-2-pyridinyl)-2,4,4-trimethylpentane-1,3-dione (PubChem CID 112583432) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 1-(5-fluoro-2-pyridinyl)-2,4,4-trimethylpentane-1,3-dione.

Molecular Properties

Compound Name1-(5-fluoro-2-pyridinyl)-2,4,4-trimethylpentane-1,3-dione
PubChem CID112583432
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name1-(5-fluoro-2-pyridinyl)-2,4,4-trimethylpentane-1,3-dione
SMILESCC(C(=O)c1ccc(F)cn1)C(=O)C(C)(C)C
InChIInChI=1S/C13H16FNO2/c1-8(12(17)13(2,3)4)11(16)10-6-5-9(14)7-15-10/h5-8H,1-4H3
InChIKeyVSWWLSGQSAFFGB-UHFFFAOYSA-N
XLogP2.65
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
CID 58180918
3,3-diethoxy-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
CID 112583457
5-(18F)fluoropyridine-2-carboxamide
CID 11607925
[4-(1-bromoethyl)piperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 106839149
1-[5-(5-fluoro-2-pyridinyl)-2-pyridinyl]ethanone
CID 59162014
3-[(5-fluoropyridine-2-carbonyl)amino]-2-methylbutanoic acid
CID 104638404
N-(3-chlorobutyl)-5-fluoropyridine-2-carboxamide
CID 104643146
1-(5-fluoro-2-pyridinyl)-2-piperidin-2-ylpropan-1-one
CID 112583451
2-[(5-fluoropyridine-2-carbonyl)-propan-2-ylamino]acetic acid
CID 104638164
N-(1-aminopropan-2-yl)-5-fluoro-N-methylpyridine-2-carboxamide
CID 104643248
2-[tert-butyl-(5-fluoropyridine-2-carbonyl)amino]acetic acid
CID 113435829
2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 105076540

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-pyridinyl)-2,4,4-trimethylpentane-1,3-dione?
The IUPAC name of 1-(5-fluoro-2-pyridinyl)-2,4,4-trimethylpentane-1,3-dione (CID 112583432) is 1-(5-fluoro-2-pyridinyl)-2,4,4-trimethylpentane-1,3-dione.
What is the SMILES notation for 1-(5-fluoro-2-pyridinyl)-2,4,4-trimethylpentane-1,3-dione?
The canonical SMILES for 1-(5-fluoro-2-pyridinyl)-2,4,4-trimethylpentane-1,3-dione is CC(C(=O)c1ccc(F)cn1)C(=O)C(C)(C)C.
What is the InChIKey of 1-(5-fluoro-2-pyridinyl)-2,4,4-trimethylpentane-1,3-dione?
The InChIKey is VSWWLSGQSAFFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-8(12(17)13(2,3)4)11(16)10-6-5-9(14)7-15-10/h5-8H,1-4H3.
What are the key properties of 1-(5-fluoro-2-pyridinyl)-2,4,4-trimethylpentane-1,3-dione?
1-(5-fluoro-2-pyridinyl)-2,4,4-trimethylpentane-1,3-dione has a molecular weight of 237.27 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-pyridinyl)-2,4,4-trimethylpentane-1,3-dione is sourced from PubChem (CID 112583432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).