4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

C17H24FNO — CID 104967925

IUPAC4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESC[C@@H]1CCC[C@H](C)N1CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H24FNO/c1-13-5-3-6-14(2)19(13)12-4-7-17(20)15-8-10-16(18)11-9-15/h8-11,13-14H,3-7,12H2,1-2H3/t13-,14+
InChIKeyCBUMUQMXPHRAAL-OKILXGFUSA-N
MW277.38 g/mol
LogP4.05
Rot. Bonds5

About 4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 104967925) has the molecular formula C17H24FNO and a molecular weight of 277.38 g/mol. Its IUPAC name is 4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
PubChem CID104967925
Molecular FormulaC17H24FNO
Molecular Weight277.38 g/mol
Exact Mass277.18
IUPAC Name4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESC[C@@H]1CCC[C@H](C)N1CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H24FNO/c1-13-5-3-6-14(2)19(13)12-4-7-17(20)15-8-10-16(18)11-9-15/h8-11,13-14H,3-7,12H2,1-2H3/t13-,14+
InChIKeyCBUMUQMXPHRAAL-OKILXGFUSA-N
XLogP4.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,4-dimethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 62330528
4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one
CID 97356651
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione
CID 110616550
1-(4-bromophenyl)-4-(2-ethyl-5-methylpyrrolidin-1-yl)butan-1-one
CID 83220400
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]cyclohexane-1-carboxylic acid
CID 67640527
1-[4-(4-fluorophenyl)-4-oxobutyl]-3-propan-2-ylimidazol-2-one
CID 80580134
4-(2,2-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 55162900
1-(4-fluorophenyl)-4-(3-methylcyclohexyl)oxybutan-1-one
CID 43793788
1-cyclobutyl-4-(4-fluorophenyl)butane-1,4-dione
CID 125479846

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one (CID 104967925) is 4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one is C[C@@H]1CCC[C@H](C)N1CCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is CBUMUQMXPHRAAL-OKILXGFUSA-N. The full InChI is InChI=1S/C17H24FNO/c1-13-5-3-6-14(2)19(13)12-4-7-17(20)15-8-10-16(18)11-9-15/h8-11,13-14H,3-7,12H2,1-2H3/t13-,14+.
What are the key properties of 4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 277.38 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 104967925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).