1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one

C12H12F3NO3S — CID 10709847

IUPAC1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)9-2-1-3-11(8-9)20(18,19)16-6-4-10(17)5-7-16/h1-3,8H,4-7H2
InChIKeyMIIHUGYGFKVDTQ-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.06
Rot. Bonds2

About 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one

1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one (PubChem CID 10709847) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
PubChem CID10709847
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)9-2-1-3-11(8-9)20(18,19)16-6-4-10(17)5-7-16/h1-3,8H,4-7H2
InChIKeyMIIHUGYGFKVDTQ-UHFFFAOYSA-N
XLogP2.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 25243777
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977
2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid
CID 86656254
2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8748449
cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087
1-(2-chloroprop-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 78818186
1-[(S)-(4-fluorophenyl)-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 92772560
1-(3-tert-butylphenyl)sulfonylaziridine
CID 89308656
1-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 5006087

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one (CID 10709847) is 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one is O=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The InChIKey is MIIHUGYGFKVDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c13-12(14,15)9-2-1-3-11(8-9)20(18,19)16-6-4-10(17)5-7-16/h1-3,8H,4-7H2.
What are the key properties of 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one has a molecular weight of 307.29 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one is sourced from PubChem (CID 10709847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).