(3R)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one

C14H14F3NO2 — CID 125449964

IUPAC(3R)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one
SMILESCCC(=O)[C@H]1CCCN(c2c(F)cc(F)cc2F)C1=O
InChIInChI=1S/C14H14F3NO2/c1-2-12(19)9-4-3-5-18(14(9)20)13-10(16)6-8(15)7-11(13)17/h6-7,9H,2-5H2,1H3/t9-/m1/s1
InChIKeyJTFODPHLOMIZHO-SECBINFHSA-N
MW285.26 g/mol
LogP2.83
Rot. Bonds3

About (3R)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one

(3R)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one (PubChem CID 125449964) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is (3R)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one.

Molecular Properties

Compound Name(3R)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one
PubChem CID125449964
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name(3R)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one
SMILESCCC(=O)[C@H]1CCCN(c2c(F)cc(F)cc2F)C1=O
InChIInChI=1S/C14H14F3NO2/c1-2-12(19)9-4-3-5-18(14(9)20)13-10(16)6-8(15)7-11(13)17/h6-7,9H,2-5H2,1H3/t9-/m1/s1
InChIKeyJTFODPHLOMIZHO-SECBINFHSA-N
XLogP2.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one
CID 125449969
(3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one
CID 125450220
(3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one
CID 125449935
(3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one
CID 125450755
3-[(3R)-1-(2,6-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125450346
(3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one
CID 125449248
(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one
CID 125450927
3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449544
(3S)-1-(5-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one
CID 125450551
2-ethyl-1-(2,4,6-trifluorophenyl)pyrrolidine
CID 154695193
ethyl-[1-(4-fluoro-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-dimethylazanium;yttrium
CID 158394261
3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449452

Frequently Asked Questions

What is the IUPAC name of (3R)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one?
The IUPAC name of (3R)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one (CID 125449964) is (3R)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one.
What is the SMILES notation for (3R)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one?
The canonical SMILES for (3R)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one is CCC(=O)[C@H]1CCCN(c2c(F)cc(F)cc2F)C1=O.
What is the InChIKey of (3R)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one?
The InChIKey is JTFODPHLOMIZHO-SECBINFHSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-2-12(19)9-4-3-5-18(14(9)20)13-10(16)6-8(15)7-11(13)17/h6-7,9H,2-5H2,1H3/t9-/m1/s1.
What are the key properties of (3R)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one?
(3R)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one has a molecular weight of 285.26 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one is sourced from PubChem (CID 125449964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).