4-methylidene-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]sulfonylpiperidine

C13H16F3NO2S — CID 70307102

IUPAC4-methylidene-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]sulfonylpiperidine
SMILESC=C1CCN(S(=O)(=O)C2=CC=CC(C(F)(F)F)C2)CC1
InChIInChI=1S/C13H16F3NO2S/c1-10-5-7-17(8-6-10)20(18,19)12-4-2-3-11(9-12)13(14,15)16/h2-4,11H,1,5-9H2
InChIKeyPMQASILQTGWIBU-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.99
Rot. Bonds2

About 4-methylidene-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]sulfonylpiperidine

4-methylidene-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]sulfonylpiperidine (PubChem CID 70307102) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-methylidene-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]sulfonylpiperidine.

Molecular Properties

Compound Name4-methylidene-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]sulfonylpiperidine
PubChem CID70307102
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name4-methylidene-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]sulfonylpiperidine
SMILESC=C1CCN(S(=O)(=O)C2=CC=CC(C(F)(F)F)C2)CC1
InChIInChI=1S/C13H16F3NO2S/c1-10-5-7-17(8-6-10)20(18,19)12-4-2-3-11(9-12)13(14,15)16/h2-4,11H,1,5-9H2
InChIKeyPMQASILQTGWIBU-UHFFFAOYSA-N
XLogP2.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]sulfonylpiperidine?
The IUPAC name of 4-methylidene-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]sulfonylpiperidine (CID 70307102) is 4-methylidene-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]sulfonylpiperidine.
What is the SMILES notation for 4-methylidene-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]sulfonylpiperidine?
The canonical SMILES for 4-methylidene-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]sulfonylpiperidine is C=C1CCN(S(=O)(=O)C2=CC=CC(C(F)(F)F)C2)CC1.
What is the InChIKey of 4-methylidene-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]sulfonylpiperidine?
The InChIKey is PMQASILQTGWIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-10-5-7-17(8-6-10)20(18,19)12-4-2-3-11(9-12)13(14,15)16/h2-4,11H,1,5-9H2.
What are the key properties of 4-methylidene-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]sulfonylpiperidine?
4-methylidene-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]sulfonylpiperidine has a molecular weight of 307.34 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]sulfonylpiperidine is sourced from PubChem (CID 70307102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).