3-(bromomethyl)-4,4-difluoro-1-(thiolan-3-yl)piperidine

C10H16BrF2NS — CID 164656493

IUPAC3-(bromomethyl)-4,4-difluoro-1-(thiolan-3-yl)piperidine
SMILESFC1(F)CCN(C2CCSC2)CC1CBr
InChIInChI=1S/C10H16BrF2NS/c11-5-8-6-14(3-2-10(8,12)13)9-1-4-15-7-9/h8-9H,1-7H2
InChIKeyQZDPUFNWNGZUIF-UHFFFAOYSA-N
MW300.21 g/mol
LogP2.84
Rot. Bonds2

About 3-(bromomethyl)-4,4-difluoro-1-(thiolan-3-yl)piperidine

3-(bromomethyl)-4,4-difluoro-1-(thiolan-3-yl)piperidine (PubChem CID 164656493) has the molecular formula C10H16BrF2NS and a molecular weight of 300.21 g/mol. Its IUPAC name is 3-(bromomethyl)-4,4-difluoro-1-(thiolan-3-yl)piperidine.

Molecular Properties

Compound Name3-(bromomethyl)-4,4-difluoro-1-(thiolan-3-yl)piperidine
PubChem CID164656493
Molecular FormulaC10H16BrF2NS
Molecular Weight300.21 g/mol
Exact Mass299.02
IUPAC Name3-(bromomethyl)-4,4-difluoro-1-(thiolan-3-yl)piperidine
SMILESFC1(F)CCN(C2CCSC2)CC1CBr
InChIInChI=1S/C10H16BrF2NS/c11-5-8-6-14(3-2-10(8,12)13)9-1-4-15-7-9/h8-9H,1-7H2
InChIKeyQZDPUFNWNGZUIF-UHFFFAOYSA-N
XLogP2.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4,4-difluoro-1-(thiolan-3-yl)piperidine?
The IUPAC name of 3-(bromomethyl)-4,4-difluoro-1-(thiolan-3-yl)piperidine (CID 164656493) is 3-(bromomethyl)-4,4-difluoro-1-(thiolan-3-yl)piperidine.
What is the SMILES notation for 3-(bromomethyl)-4,4-difluoro-1-(thiolan-3-yl)piperidine?
The canonical SMILES for 3-(bromomethyl)-4,4-difluoro-1-(thiolan-3-yl)piperidine is FC1(F)CCN(C2CCSC2)CC1CBr.
What is the InChIKey of 3-(bromomethyl)-4,4-difluoro-1-(thiolan-3-yl)piperidine?
The InChIKey is QZDPUFNWNGZUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrF2NS/c11-5-8-6-14(3-2-10(8,12)13)9-1-4-15-7-9/h8-9H,1-7H2.
What are the key properties of 3-(bromomethyl)-4,4-difluoro-1-(thiolan-3-yl)piperidine?
3-(bromomethyl)-4,4-difluoro-1-(thiolan-3-yl)piperidine has a molecular weight of 300.21 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4,4-difluoro-1-(thiolan-3-yl)piperidine is sourced from PubChem (CID 164656493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).