1-(difluoromethylsulfonyl)piperidine-4-carbaldehyde

C7H11F2NO3S — CID 63845193

IUPAC1-(difluoromethylsulfonyl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C7H11F2NO3S/c8-7(9)14(12,13)10-3-1-6(5-11)2-4-10/h5-7H,1-4H2
InChIKeyJBCAHKFMBVXQGN-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.45
Rot. Bonds3

About 1-(difluoromethylsulfonyl)piperidine-4-carbaldehyde

1-(difluoromethylsulfonyl)piperidine-4-carbaldehyde (PubChem CID 63845193) has the molecular formula C7H11F2NO3S and a molecular weight of 227.23 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)piperidine-4-carbaldehyde
PubChem CID63845193
Molecular FormulaC7H11F2NO3S
Molecular Weight227.23 g/mol
Exact Mass227.04
IUPAC Name1-(difluoromethylsulfonyl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C7H11F2NO3S/c8-7(9)14(12,13)10-3-1-6(5-11)2-4-10/h5-7H,1-4H2
InChIKeyJBCAHKFMBVXQGN-UHFFFAOYSA-N
XLogP0.45
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.45
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-(difluoromethylsulfonyl)piperidine-4-carbaldehyde?
The IUPAC name of 1-(difluoromethylsulfonyl)piperidine-4-carbaldehyde (CID 63845193) is 1-(difluoromethylsulfonyl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-(difluoromethylsulfonyl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-(difluoromethylsulfonyl)piperidine-4-carbaldehyde is O=CC1CCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 1-(difluoromethylsulfonyl)piperidine-4-carbaldehyde?
The InChIKey is JBCAHKFMBVXQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO3S/c8-7(9)14(12,13)10-3-1-6(5-11)2-4-10/h5-7H,1-4H2.
What are the key properties of 1-(difluoromethylsulfonyl)piperidine-4-carbaldehyde?
1-(difluoromethylsulfonyl)piperidine-4-carbaldehyde has a molecular weight of 227.23 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)piperidine-4-carbaldehyde is sourced from PubChem (CID 63845193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).