5-(4-bromophenyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperidine-2-carbaldehyde

C20H22BrNO2 — CID 175388489

IUPAC5-(4-bromophenyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperidine-2-carbaldehyde
SMILESO=CC1CCC(c2ccc(Br)cc2)CN1[C@H](CO)c1ccccc1
InChIInChI=1S/C20H22BrNO2/c21-18-9-6-15(7-10-18)17-8-11-19(13-23)22(12-17)20(14-24)16-4-2-1-3-5-16/h1-7,9-10,13,17,19-20,24H,8,11-12,14H2/t17?,19?,20-/m1/s1
InChIKeyDEODLPWMQAIFIC-LYBXBRPPSA-N
MW388.31 g/mol
LogP3.93
Rot. Bonds5

About 5-(4-bromophenyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperidine-2-carbaldehyde

5-(4-bromophenyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperidine-2-carbaldehyde (PubChem CID 175388489) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperidine-2-carbaldehyde
PubChem CID175388489
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name5-(4-bromophenyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperidine-2-carbaldehyde
SMILESO=CC1CCC(c2ccc(Br)cc2)CN1[C@H](CO)c1ccccc1
InChIInChI=1S/C20H22BrNO2/c21-18-9-6-15(7-10-18)17-8-11-19(13-23)22(12-17)20(14-24)16-4-2-1-3-5-16/h1-7,9-10,13,17,19-20,24H,8,11-12,14H2/t17?,19?,20-/m1/s1
InChIKeyDEODLPWMQAIFIC-LYBXBRPPSA-N
XLogP3.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
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 5-(4-bromophenyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperidine-2-carbaldehyde?
The IUPAC name of 5-(4-bromophenyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperidine-2-carbaldehyde (CID 175388489) is 5-(4-bromophenyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 5-(4-bromophenyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperidine-2-carbaldehyde?
The canonical SMILES for 5-(4-bromophenyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperidine-2-carbaldehyde is O=CC1CCC(c2ccc(Br)cc2)CN1[C@H](CO)c1ccccc1.
What is the InChIKey of 5-(4-bromophenyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperidine-2-carbaldehyde?
The InChIKey is DEODLPWMQAIFIC-LYBXBRPPSA-N. The full InChI is InChI=1S/C20H22BrNO2/c21-18-9-6-15(7-10-18)17-8-11-19(13-23)22(12-17)20(14-24)16-4-2-1-3-5-16/h1-7,9-10,13,17,19-20,24H,8,11-12,14H2/t17?,19?,20-/m1/s1.
What are the key properties of 5-(4-bromophenyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperidine-2-carbaldehyde?
5-(4-bromophenyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperidine-2-carbaldehyde has a molecular weight of 388.31 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 175388489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).