2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetaldehyde

C14H16F3NO3S — CID 87528284

IUPAC2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetaldehyde
SMILESO=CCC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3S/c15-14(16,17)11-4-3-6-13(10-11)22(20,21)18-8-2-1-5-12(18)7-9-19/h3-4,6,9-10,12H,1-2,5,7-8H2
InChIKeyZGBMHTSMPBAWFK-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.84
Rot. Bonds4

About 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetaldehyde

2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetaldehyde (PubChem CID 87528284) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetaldehyde
PubChem CID87528284
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetaldehyde
SMILESO=CCC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3S/c15-14(16,17)11-4-3-6-13(10-11)22(20,21)18-8-2-1-5-12(18)7-9-19/h3-4,6,9-10,12H,1-2,5,7-8H2
InChIKeyZGBMHTSMPBAWFK-UHFFFAOYSA-N
XLogP2.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.84
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 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetaldehyde?
The IUPAC name of 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetaldehyde (CID 87528284) is 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetaldehyde.
What is the SMILES notation for 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetaldehyde?
The canonical SMILES for 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetaldehyde is O=CCC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetaldehyde?
The InChIKey is ZGBMHTSMPBAWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c15-14(16,17)11-4-3-6-13(10-11)22(20,21)18-8-2-1-5-12(18)7-9-19/h3-4,6,9-10,12H,1-2,5,7-8H2.
What are the key properties of 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetaldehyde?
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetaldehyde has a molecular weight of 335.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetaldehyde is sourced from PubChem (CID 87528284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).