1-(3-fluoro-4-pyridinyl)-2-methoxy-3,3-dimethylbutan-1-one

C12H16FNO2 — CID 116709711

IUPAC1-(3-fluoro-4-pyridinyl)-2-methoxy-3,3-dimethylbutan-1-one
SMILESCOC(C(=O)c1ccncc1F)C(C)(C)C
InChIInChI=1S/C12H16FNO2/c1-12(2,3)11(16-4)10(15)8-5-6-14-7-9(8)13/h5-7,11H,1-4H3
InChIKeyTYOSRMFMUCMTNU-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.46
Rot. Bonds3

About 1-(3-fluoro-4-pyridinyl)-2-methoxy-3,3-dimethylbutan-1-one

1-(3-fluoro-4-pyridinyl)-2-methoxy-3,3-dimethylbutan-1-one (PubChem CID 116709711) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 1-(3-fluoro-4-pyridinyl)-2-methoxy-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3-fluoro-4-pyridinyl)-2-methoxy-3,3-dimethylbutan-1-one
PubChem CID116709711
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name1-(3-fluoro-4-pyridinyl)-2-methoxy-3,3-dimethylbutan-1-one
SMILESCOC(C(=O)c1ccncc1F)C(C)(C)C
InChIInChI=1S/C12H16FNO2/c1-12(2,3)11(16-4)10(15)8-5-6-14-7-9(8)13/h5-7,11H,1-4H3
InChIKeyTYOSRMFMUCMTNU-UHFFFAOYSA-N
XLogP2.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoro-4-pyridinyl)-2-hydroxy-3-methylbutan-1-one
CID 103455294
methyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate
CID 146160461
2-(aminomethyl)-1-(3-fluoro-4-pyridinyl)butan-1-one
CID 116575121
3-fluoro-N,N-dimethylpyridine-4-carboxamide
CID 64950687
1-(3-fluoro-4-pyridinyl)-2-methyl-2-phenylpropan-1-one
CID 104737833
N-(2,2-dimethylpropyl)-3-fluoropyridine-4-carboxamide
CID 115646049
3-fluoro-N-(2-methoxypyrimidin-5-yl)pyridine-4-carboxamide
CID 122301656
2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one
CID 116551972
1-(3-fluoro-4-pyridinyl)-4-methoxybutan-1-one
CID 104737858
2-(diethylamino)-1-(3-fluoro-4-pyridinyl)-2-methylpropan-1-one
CID 104737892
N-(1-ethoxy-3-methylbutan-2-yl)-3-fluoropyridine-4-carboxamide
CID 103274823
3-fluoro-N-[2-(2-methoxyphenyl)-2-methylpropyl]pyridine-4-carboxamide
CID 75373199

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-pyridinyl)-2-methoxy-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(3-fluoro-4-pyridinyl)-2-methoxy-3,3-dimethylbutan-1-one (CID 116709711) is 1-(3-fluoro-4-pyridinyl)-2-methoxy-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3-fluoro-4-pyridinyl)-2-methoxy-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3-fluoro-4-pyridinyl)-2-methoxy-3,3-dimethylbutan-1-one is COC(C(=O)c1ccncc1F)C(C)(C)C.
What is the InChIKey of 1-(3-fluoro-4-pyridinyl)-2-methoxy-3,3-dimethylbutan-1-one?
The InChIKey is TYOSRMFMUCMTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-12(2,3)11(16-4)10(15)8-5-6-14-7-9(8)13/h5-7,11H,1-4H3.
What are the key properties of 1-(3-fluoro-4-pyridinyl)-2-methoxy-3,3-dimethylbutan-1-one?
1-(3-fluoro-4-pyridinyl)-2-methoxy-3,3-dimethylbutan-1-one has a molecular weight of 225.26 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-pyridinyl)-2-methoxy-3,3-dimethylbutan-1-one is sourced from PubChem (CID 116709711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).