N-[(3-tert-butyl-3-methyl-6-bicyclo[3.2.1]octanyl)methyl]-1,1,1-trifluoromethanesulfonamide

C15H26F3NO2S — CID 162588810

IUPACN-[(3-tert-butyl-3-methyl-6-bicyclo[3.2.1]octanyl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)(C)C1(C)CC2CC(CNS(=O)(=O)C(F)(F)F)C(C2)C1
InChIInChI=1S/C15H26F3NO2S/c1-13(2,3)14(4)7-10-5-11(8-14)12(6-10)9-19-22(20,21)15(16,17)18/h10-12,19H,5-9H2,1-4H3
InChIKeyOYQFXLJKDPTHEI-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.91
Rot. Bonds3

About N-[(3-tert-butyl-3-methyl-6-bicyclo[3.2.1]octanyl)methyl]-1,1,1-trifluoromethanesulfonamide

N-[(3-tert-butyl-3-methyl-6-bicyclo[3.2.1]octanyl)methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 162588810) has the molecular formula C15H26F3NO2S and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[(3-tert-butyl-3-methyl-6-bicyclo[3.2.1]octanyl)methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-3-methyl-6-bicyclo[3.2.1]octanyl)methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID162588810
Molecular FormulaC15H26F3NO2S
Molecular Weight341.44 g/mol
Exact Mass341.16
IUPAC NameN-[(3-tert-butyl-3-methyl-6-bicyclo[3.2.1]octanyl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)(C)C1(C)CC2CC(CNS(=O)(=O)C(F)(F)F)C(C2)C1
InChIInChI=1S/C15H26F3NO2S/c1-13(2,3)14(4)7-10-5-11(8-14)12(6-10)9-19-22(20,21)15(16,17)18/h10-12,19H,5-9H2,1-4H3
InChIKeyOYQFXLJKDPTHEI-UHFFFAOYSA-N
XLogP3.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-3-methyl-6-bicyclo[3.2.1]octanyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(3-tert-butyl-3-methyl-6-bicyclo[3.2.1]octanyl)methyl]-1,1,1-trifluoromethanesulfonamide (CID 162588810) is N-[(3-tert-butyl-3-methyl-6-bicyclo[3.2.1]octanyl)methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(3-tert-butyl-3-methyl-6-bicyclo[3.2.1]octanyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(3-tert-butyl-3-methyl-6-bicyclo[3.2.1]octanyl)methyl]-1,1,1-trifluoromethanesulfonamide is CC(C)(C)C1(C)CC2CC(CNS(=O)(=O)C(F)(F)F)C(C2)C1.
What is the InChIKey of N-[(3-tert-butyl-3-methyl-6-bicyclo[3.2.1]octanyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is OYQFXLJKDPTHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO2S/c1-13(2,3)14(4)7-10-5-11(8-14)12(6-10)9-19-22(20,21)15(16,17)18/h10-12,19H,5-9H2,1-4H3.
What are the key properties of N-[(3-tert-butyl-3-methyl-6-bicyclo[3.2.1]octanyl)methyl]-1,1,1-trifluoromethanesulfonamide?
N-[(3-tert-butyl-3-methyl-6-bicyclo[3.2.1]octanyl)methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 341.44 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-3-methyl-6-bicyclo[3.2.1]octanyl)methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 162588810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).