1-[4-(4-bromophenyl)sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone

C13H13BrF3NO3S — CID 164863968

IUPAC1-[4-(4-bromophenyl)sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(S(=O)(=O)c2ccc(Br)cc2)CC1)C(F)(F)F
InChIInChI=1S/C13H13BrF3NO3S/c14-9-1-3-10(4-2-9)22(20,21)11-5-7-18(8-6-11)12(19)13(15,16)17/h1-4,11H,5-8H2
InChIKeyOUZGBDHXFDDUMJ-UHFFFAOYSA-N
MW400.22 g/mol
LogP2.78
Rot. Bonds2

About 1-[4-(4-bromophenyl)sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-(4-bromophenyl)sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 164863968) has the molecular formula C13H13BrF3NO3S and a molecular weight of 400.22 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID164863968
Molecular FormulaC13H13BrF3NO3S
Molecular Weight400.22 g/mol
Exact Mass398.98
IUPAC Name1-[4-(4-bromophenyl)sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(S(=O)(=O)c2ccc(Br)cc2)CC1)C(F)(F)F
InChIInChI=1S/C13H13BrF3NO3S/c14-9-1-3-10(4-2-9)22(20,21)11-5-7-18(8-6-11)12(19)13(15,16)17/h1-4,11H,5-8H2
InChIKeyOUZGBDHXFDDUMJ-UHFFFAOYSA-N
XLogP2.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone (CID 164863968) is 1-[4-(4-bromophenyl)sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCC(S(=O)(=O)c2ccc(Br)cc2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is OUZGBDHXFDDUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO3S/c14-9-1-3-10(4-2-9)22(20,21)11-5-7-18(8-6-11)12(19)13(15,16)17/h1-4,11H,5-8H2.
What are the key properties of 1-[4-(4-bromophenyl)sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-(4-bromophenyl)sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 400.22 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 164863968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).