4-bromo-3-methyl-1-(2-thiophen-2-ylethyl)piperidine

C12H18BrNS — CID 114682366

IUPAC4-bromo-3-methyl-1-(2-thiophen-2-ylethyl)piperidine
SMILESCC1CN(CCc2cccs2)CCC1Br
InChIInChI=1S/C12H18BrNS/c1-10-9-14(7-5-12(10)13)6-4-11-3-2-8-15-11/h2-3,8,10,12H,4-7,9H2,1H3
InChIKeyVRELYHGRZWWUFK-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.40
Rot. Bonds3

About 4-bromo-3-methyl-1-(2-thiophen-2-ylethyl)piperidine

4-bromo-3-methyl-1-(2-thiophen-2-ylethyl)piperidine (PubChem CID 114682366) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is 4-bromo-3-methyl-1-(2-thiophen-2-ylethyl)piperidine.

Molecular Properties

Compound Name4-bromo-3-methyl-1-(2-thiophen-2-ylethyl)piperidine
PubChem CID114682366
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC Name4-bromo-3-methyl-1-(2-thiophen-2-ylethyl)piperidine
SMILESCC1CN(CCc2cccs2)CCC1Br
InChIInChI=1S/C12H18BrNS/c1-10-9-14(7-5-12(10)13)6-4-11-3-2-8-15-11/h2-3,8,10,12H,4-7,9H2,1H3
InChIKeyVRELYHGRZWWUFK-UHFFFAOYSA-N
XLogP3.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 53.40
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 4-bromo-3-methyl-1-(2-thiophen-2-ylethyl)piperidine?
The IUPAC name of 4-bromo-3-methyl-1-(2-thiophen-2-ylethyl)piperidine (CID 114682366) is 4-bromo-3-methyl-1-(2-thiophen-2-ylethyl)piperidine.
What is the SMILES notation for 4-bromo-3-methyl-1-(2-thiophen-2-ylethyl)piperidine?
The canonical SMILES for 4-bromo-3-methyl-1-(2-thiophen-2-ylethyl)piperidine is CC1CN(CCc2cccs2)CCC1Br.
What is the InChIKey of 4-bromo-3-methyl-1-(2-thiophen-2-ylethyl)piperidine?
The InChIKey is VRELYHGRZWWUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c1-10-9-14(7-5-12(10)13)6-4-11-3-2-8-15-11/h2-3,8,10,12H,4-7,9H2,1H3.
What are the key properties of 4-bromo-3-methyl-1-(2-thiophen-2-ylethyl)piperidine?
4-bromo-3-methyl-1-(2-thiophen-2-ylethyl)piperidine has a molecular weight of 288.25 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-1-(2-thiophen-2-ylethyl)piperidine is sourced from PubChem (CID 114682366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).