1-tert-butylsulfonyl-4-(trifluoromethyl)piperidin-2-one

C10H16F3NO3S — CID 126758759

IUPAC1-tert-butylsulfonyl-4-(trifluoromethyl)piperidin-2-one
SMILESCC(C)(C)S(=O)(=O)N1CCC(C(F)(F)F)CC1=O
InChIInChI=1S/C10H16F3NO3S/c1-9(2,3)18(16,17)14-5-4-7(6-8(14)15)10(11,12)13/h7H,4-6H2,1-3H3
InChIKeySBMAVVNTCDDPFL-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.92
Rot. Bonds1

About 1-tert-butylsulfonyl-4-(trifluoromethyl)piperidin-2-one

1-tert-butylsulfonyl-4-(trifluoromethyl)piperidin-2-one (PubChem CID 126758759) has the molecular formula C10H16F3NO3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-4-(trifluoromethyl)piperidin-2-one.

Molecular Properties

Compound Name1-tert-butylsulfonyl-4-(trifluoromethyl)piperidin-2-one
PubChem CID126758759
Molecular FormulaC10H16F3NO3S
Molecular Weight287.30 g/mol
Exact Mass287.08
IUPAC Name1-tert-butylsulfonyl-4-(trifluoromethyl)piperidin-2-one
SMILESCC(C)(C)S(=O)(=O)N1CCC(C(F)(F)F)CC1=O
InChIInChI=1S/C10H16F3NO3S/c1-9(2,3)18(16,17)14-5-4-7(6-8(14)15)10(11,12)13/h7H,4-6H2,1-3H3
InChIKeySBMAVVNTCDDPFL-UHFFFAOYSA-N
XLogP1.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-4-(trifluoromethyl)piperidin-2-one?
The IUPAC name of 1-tert-butylsulfonyl-4-(trifluoromethyl)piperidin-2-one (CID 126758759) is 1-tert-butylsulfonyl-4-(trifluoromethyl)piperidin-2-one.
What is the SMILES notation for 1-tert-butylsulfonyl-4-(trifluoromethyl)piperidin-2-one?
The canonical SMILES for 1-tert-butylsulfonyl-4-(trifluoromethyl)piperidin-2-one is CC(C)(C)S(=O)(=O)N1CCC(C(F)(F)F)CC1=O.
What is the InChIKey of 1-tert-butylsulfonyl-4-(trifluoromethyl)piperidin-2-one?
The InChIKey is SBMAVVNTCDDPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3S/c1-9(2,3)18(16,17)14-5-4-7(6-8(14)15)10(11,12)13/h7H,4-6H2,1-3H3.
What are the key properties of 1-tert-butylsulfonyl-4-(trifluoromethyl)piperidin-2-one?
1-tert-butylsulfonyl-4-(trifluoromethyl)piperidin-2-one has a molecular weight of 287.30 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-4-(trifluoromethyl)piperidin-2-one is sourced from PubChem (CID 126758759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).