1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carbaldehyde

C13H16FNO3S — CID 63844839

IUPAC1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3S/c14-12-6-4-11(5-7-12)10-19(17,18)15-8-2-1-3-13(15)9-16/h4-7,9,13H,1-3,8,10H2
InChIKeyAZMJDGWGEGHVLD-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.71
Rot. Bonds4

About 1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carbaldehyde

1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carbaldehyde (PubChem CID 63844839) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carbaldehyde
PubChem CID63844839
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3S/c14-12-6-4-11(5-7-12)10-19(17,18)15-8-2-1-3-13(15)9-16/h4-7,9,13H,1-3,8,10H2
InChIKeyAZMJDGWGEGHVLD-UHFFFAOYSA-N
XLogP1.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.71
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-fluorophenyl)methylsulfonyl]piperidine-2-carbaldehyde?
The IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carbaldehyde (CID 63844839) is 1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carbaldehyde?
The canonical SMILES for 1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carbaldehyde is O=CC1CCCCN1S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carbaldehyde?
The InChIKey is AZMJDGWGEGHVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c14-12-6-4-11(5-7-12)10-19(17,18)15-8-2-1-3-13(15)9-16/h4-7,9,13H,1-3,8,10H2.
What are the key properties of 1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carbaldehyde?
1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carbaldehyde has a molecular weight of 285.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 63844839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).