1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carbaldehyde

C10H16F3NO3S — CID 83058405

IUPAC1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO3S/c11-10(12,13)4-2-6-18(16,17)14-5-1-3-9(7-14)8-15/h8-9H,1-7H2
InChIKeyMTCPKUYSWVBVEF-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.57
Rot. Bonds5

About 1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carbaldehyde

1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carbaldehyde (PubChem CID 83058405) has the molecular formula C10H16F3NO3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carbaldehyde
PubChem CID83058405
Molecular FormulaC10H16F3NO3S
Molecular Weight287.30 g/mol
Exact Mass287.08
IUPAC Name1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO3S/c11-10(12,13)4-2-6-18(16,17)14-5-1-3-9(7-14)8-15/h8-9H,1-7H2
InChIKeyMTCPKUYSWVBVEF-UHFFFAOYSA-N
XLogP1.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.57
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-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carbaldehyde?
The IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carbaldehyde (CID 83058405) is 1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carbaldehyde.
What is the SMILES notation for 1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carbaldehyde?
The canonical SMILES for 1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carbaldehyde is O=CC1CCCN(S(=O)(=O)CCCC(F)(F)F)C1.
What is the InChIKey of 1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carbaldehyde?
The InChIKey is MTCPKUYSWVBVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3S/c11-10(12,13)4-2-6-18(16,17)14-5-1-3-9(7-14)8-15/h8-9H,1-7H2.
What are the key properties of 1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carbaldehyde?
1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carbaldehyde has a molecular weight of 287.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carbaldehyde is sourced from PubChem (CID 83058405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).