3-chloro-1-[(3S)-3-fluoropiperidin-1-yl]propan-1-one

C8H13ClFNO — CID 129493734

IUPAC3-chloro-1-[(3S)-3-fluoropiperidin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCC[C@H](F)C1
InChIInChI=1S/C8H13ClFNO/c9-4-3-8(12)11-5-1-2-7(10)6-11/h7H,1-6H2/t7-/m0/s1
InChIKeyOFBZHSGNDVAPSE-ZETCQYMHSA-N
MW193.65 g/mol
LogP1.58
Rot. Bonds2

About 3-chloro-1-[(3S)-3-fluoropiperidin-1-yl]propan-1-one

3-chloro-1-[(3S)-3-fluoropiperidin-1-yl]propan-1-one (PubChem CID 129493734) has the molecular formula C8H13ClFNO and a molecular weight of 193.65 g/mol. Its IUPAC name is 3-chloro-1-[(3S)-3-fluoropiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[(3S)-3-fluoropiperidin-1-yl]propan-1-one
PubChem CID129493734
Molecular FormulaC8H13ClFNO
Molecular Weight193.65 g/mol
Exact Mass193.07
IUPAC Name3-chloro-1-[(3S)-3-fluoropiperidin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCC[C@H](F)C1
InChIInChI=1S/C8H13ClFNO/c9-4-3-8(12)11-5-1-2-7(10)6-11/h7H,1-6H2/t7-/m0/s1
InChIKeyOFBZHSGNDVAPSE-ZETCQYMHSA-N
XLogP1.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.65
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-chloro-1-[(3S)-3-fluoropiperidin-1-yl]propan-1-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 3-chloro-1-[(3S)-3-fluoropiperidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[(3S)-3-fluoropiperidin-1-yl]propan-1-one (CID 129493734) is 3-chloro-1-[(3S)-3-fluoropiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[(3S)-3-fluoropiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[(3S)-3-fluoropiperidin-1-yl]propan-1-one is O=C(CCCl)N1CCC[C@H](F)C1.
What is the InChIKey of 3-chloro-1-[(3S)-3-fluoropiperidin-1-yl]propan-1-one?
The InChIKey is OFBZHSGNDVAPSE-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13ClFNO/c9-4-3-8(12)11-5-1-2-7(10)6-11/h7H,1-6H2/t7-/m0/s1.
What are the key properties of 3-chloro-1-[(3S)-3-fluoropiperidin-1-yl]propan-1-one?
3-chloro-1-[(3S)-3-fluoropiperidin-1-yl]propan-1-one has a molecular weight of 193.65 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(3S)-3-fluoropiperidin-1-yl]propan-1-one is sourced from PubChem (CID 129493734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).