1-(5-fluoro-3-pyridinyl)-3-methylbut-3-en-1-one

C10H10FNO — CID 105112516

IUPAC1-(5-fluoro-3-pyridinyl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)c1cncc(F)c1
InChIInChI=1S/C10H10FNO/c1-7(2)3-10(13)8-4-9(11)6-12-5-8/h4-6H,1,3H2,2H3
InChIKeyBDGXRSIRHGRGBI-UHFFFAOYSA-N
MW179.19 g/mol
LogP2.37
Rot. Bonds3

About 1-(5-fluoro-3-pyridinyl)-3-methylbut-3-en-1-one

1-(5-fluoro-3-pyridinyl)-3-methylbut-3-en-1-one (PubChem CID 105112516) has the molecular formula C10H10FNO and a molecular weight of 179.19 g/mol. Its IUPAC name is 1-(5-fluoro-3-pyridinyl)-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(5-fluoro-3-pyridinyl)-3-methylbut-3-en-1-one
PubChem CID105112516
Molecular FormulaC10H10FNO
Molecular Weight179.19 g/mol
Exact Mass179.07
IUPAC Name1-(5-fluoro-3-pyridinyl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)c1cncc(F)c1
InChIInChI=1S/C10H10FNO/c1-7(2)3-10(13)8-4-9(11)6-12-5-8/h4-6H,1,3H2,2H3
InChIKeyBDGXRSIRHGRGBI-UHFFFAOYSA-N
XLogP2.37
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-3-pyridinyl)-3-phenylpropane-1,3-dione
CID 114080622
2-chloro-1-(5-fluoro-3-pyridinyl)ethanone
CID 104786801
3-ethyl-1-(5-fluoro-3-pyridinyl)pentan-1-one
CID 105125350
1-(5-fluoro-3-pyridinyl)undecan-1-one
CID 105091475
4-chloro-1-(5-fluoro-3-pyridinyl)butan-1-one
CID 66046590
1-(5-fluoro-3-pyridinyl)-3-methylbut-2-en-1-one
CID 105112750
2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone
CID 65136460
2-ethyl-1-(5-fluoro-3-pyridinyl)butan-1-one
CID 114963530
N-butan-2-yl-5-fluoropyridine-3-carboxamide
CID 115694418
N-(2-chloropropyl)-5-fluoropyridine-3-carboxamide
CID 104786575
2-[carboxymethyl-(5-fluoropyridine-3-carbonyl)amino]acetic acid
CID 104785578
2-(2-bromo-5-fluorophenyl)-1-(5-fluoro-3-pyridinyl)ethanone
CID 105090104

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3-pyridinyl)-3-methylbut-3-en-1-one?
The IUPAC name of 1-(5-fluoro-3-pyridinyl)-3-methylbut-3-en-1-one (CID 105112516) is 1-(5-fluoro-3-pyridinyl)-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-(5-fluoro-3-pyridinyl)-3-methylbut-3-en-1-one?
The canonical SMILES for 1-(5-fluoro-3-pyridinyl)-3-methylbut-3-en-1-one is C=C(C)CC(=O)c1cncc(F)c1.
What is the InChIKey of 1-(5-fluoro-3-pyridinyl)-3-methylbut-3-en-1-one?
The InChIKey is BDGXRSIRHGRGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO/c1-7(2)3-10(13)8-4-9(11)6-12-5-8/h4-6H,1,3H2,2H3.
What are the key properties of 1-(5-fluoro-3-pyridinyl)-3-methylbut-3-en-1-one?
1-(5-fluoro-3-pyridinyl)-3-methylbut-3-en-1-one has a molecular weight of 179.19 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-3-pyridinyl)-3-methylbut-3-en-1-one is sourced from PubChem (CID 105112516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).