1-[(3-bromo-5-fluorophenyl)methyl]piperidine-2-carbaldehyde

C13H15BrFNO — CID 79709263

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C13H15BrFNO/c14-11-5-10(6-12(15)7-11)8-16-4-2-1-3-13(16)9-17/h5-7,9,13H,1-4,8H2
InChIKeyPDZPPFBUJWHYSZ-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.14
Rot. Bonds3

About 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-2-carbaldehyde

1-[(3-bromo-5-fluorophenyl)methyl]piperidine-2-carbaldehyde (PubChem CID 79709263) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]piperidine-2-carbaldehyde
PubChem CID79709263
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C13H15BrFNO/c14-11-5-10(6-12(15)7-11)8-16-4-2-1-3-13(16)9-17/h5-7,9,13H,1-4,8H2
InChIKeyPDZPPFBUJWHYSZ-UHFFFAOYSA-N
XLogP3.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylate
CID 3700159
1-[(4-Fluorophenyl)methyl]piperidine-2-carbaldehyde
CID 62655334
6-Bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde
CID 83374515
2-(4-Bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde
CID 87616331
2-[Bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde
CID 118956633
(2R)-2-(2-fluorophenyl)-2-piperidin-1-ylacetaldehyde
CID 123216124
2-(2-Fluorophenyl)-2-piperidin-1-ylacetaldehyde
CID 124029368
2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,3-trifluoropropanal
CID 130194488
1-[(4-Fluorophenyl)methyl]-6-methylpiperidine-2-carbaldehyde
CID 174507490
3-Bromo-1-[1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde
CID 174550604
3-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde
CID 174550647
1-[1-(4-Fluorophenyl)ethyl]piperidine-2-carbaldehyde
CID 174565611

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-2-carbaldehyde?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-2-carbaldehyde (CID 79709263) is 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-2-carbaldehyde?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-2-carbaldehyde is O=CC1CCCCN1Cc1cc(F)cc(Br)c1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-2-carbaldehyde?
The InChIKey is PDZPPFBUJWHYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c14-11-5-10(6-12(15)7-11)8-16-4-2-1-3-13(16)9-17/h5-7,9,13H,1-4,8H2.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-2-carbaldehyde?
1-[(3-bromo-5-fluorophenyl)methyl]piperidine-2-carbaldehyde has a molecular weight of 300.17 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 79709263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).