1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carbaldehyde

C11H14BrNOS — CID 62655745

IUPAC1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(Cc2cc(Br)cs2)CC1
InChIInChI=1S/C11H14BrNOS/c12-10-5-11(15-8-10)6-13-3-1-9(7-14)2-4-13/h5,7-9H,1-4,6H2
InChIKeyNCMGPYMXYBWEDC-UHFFFAOYSA-N
MW288.21 g/mol
LogP2.92
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carbaldehyde

1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carbaldehyde (PubChem CID 62655745) has the molecular formula C11H14BrNOS and a molecular weight of 288.21 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carbaldehyde
PubChem CID62655745
Molecular FormulaC11H14BrNOS
Molecular Weight288.21 g/mol
Exact Mass287.00
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(Cc2cc(Br)cs2)CC1
InChIInChI=1S/C11H14BrNOS/c12-10-5-11(15-8-10)6-13-3-1-9(7-14)2-4-13/h5,7-9H,1-4,6H2
InChIKeyNCMGPYMXYBWEDC-UHFFFAOYSA-N
XLogP2.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carbaldehyde (CID 62655745) is 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carbaldehyde is O=CC1CCN(Cc2cc(Br)cs2)CC1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carbaldehyde?
The InChIKey is NCMGPYMXYBWEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNOS/c12-10-5-11(15-8-10)6-13-3-1-9(7-14)2-4-13/h5,7-9H,1-4,6H2.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carbaldehyde?
1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carbaldehyde has a molecular weight of 288.21 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 62655745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).