(3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one

C14H15BrFNO2 — CID 125450220

IUPAC(3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one
SMILESCCC(=O)[C@@H]1CCCN(c2c(F)cccc2Br)C1=O
InChIInChI=1S/C14H15BrFNO2/c1-2-12(18)9-5-4-8-17(14(9)19)13-10(15)6-3-7-11(13)16/h3,6-7,9H,2,4-5,8H2,1H3/t9-/m0/s1
InChIKeyKIYSOPOUTMAVCQ-VIFPVBQESA-N
MW328.18 g/mol
LogP3.31
Rot. Bonds3

About (3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one

(3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one (PubChem CID 125450220) has the molecular formula C14H15BrFNO2 and a molecular weight of 328.18 g/mol. Its IUPAC name is (3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one.

Molecular Properties

Compound Name(3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one
PubChem CID125450220
Molecular FormulaC14H15BrFNO2
Molecular Weight328.18 g/mol
Exact Mass327.03
IUPAC Name(3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one
SMILESCCC(=O)[C@@H]1CCCN(c2c(F)cccc2Br)C1=O
InChIInChI=1S/C14H15BrFNO2/c1-2-12(18)9-5-4-8-17(14(9)19)13-10(15)6-3-7-11(13)16/h3,6-7,9H,2,4-5,8H2,1H3/t9-/m0/s1
InChIKeyKIYSOPOUTMAVCQ-VIFPVBQESA-N
XLogP3.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one?
The IUPAC name of (3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one (CID 125450220) is (3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one.
What is the SMILES notation for (3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one?
The canonical SMILES for (3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one is CCC(=O)[C@@H]1CCCN(c2c(F)cccc2Br)C1=O.
What is the InChIKey of (3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one?
The InChIKey is KIYSOPOUTMAVCQ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15BrFNO2/c1-2-12(18)9-5-4-8-17(14(9)19)13-10(15)6-3-7-11(13)16/h3,6-7,9H,2,4-5,8H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one?
(3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one has a molecular weight of 328.18 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one is sourced from PubChem (CID 125450220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).