1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carbaldehyde

C13H15BrFNO — CID 62656777

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFNO/c14-12-7-10(4-5-13(12)15)8-16-6-2-1-3-11(16)9-17/h4-5,7,9,11H,1-3,6,8H2
InChIKeyJARHCNJMLYPWHF-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.14
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carbaldehyde

1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carbaldehyde (PubChem CID 62656777) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carbaldehyde
PubChem CID62656777
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFNO/c14-12-7-10(4-5-13(12)15)8-16-6-2-1-3-11(16)9-17/h4-5,7,9,11H,1-3,6,8H2
InChIKeyJARHCNJMLYPWHF-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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carbaldehyde?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carbaldehyde (CID 62656777) is 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carbaldehyde?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carbaldehyde is O=CC1CCCCN1Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carbaldehyde?
The InChIKey is JARHCNJMLYPWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c14-12-7-10(4-5-13(12)15)8-16-6-2-1-3-11(16)9-17/h4-5,7,9,11H,1-3,6,8H2.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carbaldehyde?
1-[(3-bromo-4-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-4-fluorophenyl)methyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 62656777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).