N-[(5,6-ditert-butyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1-trifluoromethanesulfonamide

C17H30F3NO2S — CID 70821811

IUPACN-[(5,6-ditert-butyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)(C)C1C2CC(CNS(=O)(=O)C(F)(F)F)C(C2)C1C(C)(C)C
InChIInChI=1S/C17H30F3NO2S/c1-15(2,3)13-10-7-11(9-21-24(22,23)17(18,19)20)12(8-10)14(13)16(4,5)6/h10-14,21H,7-9H2,1-6H3
InChIKeyVNDHOFNQTUQVAW-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.41
Rot. Bonds3

About N-[(5,6-ditert-butyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1-trifluoromethanesulfonamide

N-[(5,6-ditert-butyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 70821811) has the molecular formula C17H30F3NO2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[(5,6-ditert-butyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(5,6-ditert-butyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID70821811
Molecular FormulaC17H30F3NO2S
Molecular Weight369.49 g/mol
Exact Mass369.19
IUPAC NameN-[(5,6-ditert-butyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)(C)C1C2CC(CNS(=O)(=O)C(F)(F)F)C(C2)C1C(C)(C)C
InChIInChI=1S/C17H30F3NO2S/c1-15(2,3)13-10-7-11(9-21-24(22,23)17(18,19)20)12(8-10)14(13)16(4,5)6/h10-14,21H,7-9H2,1-6H3
InChIKeyVNDHOFNQTUQVAW-UHFFFAOYSA-N
XLogP4.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5,6-ditert-butyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(5,6-ditert-butyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1-trifluoromethanesulfonamide (CID 70821811) is N-[(5,6-ditert-butyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(5,6-ditert-butyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(5,6-ditert-butyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1-trifluoromethanesulfonamide is CC(C)(C)C1C2CC(CNS(=O)(=O)C(F)(F)F)C(C2)C1C(C)(C)C.
What is the InChIKey of N-[(5,6-ditert-butyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is VNDHOFNQTUQVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3NO2S/c1-15(2,3)13-10-7-11(9-21-24(22,23)17(18,19)20)12(8-10)14(13)16(4,5)6/h10-14,21H,7-9H2,1-6H3.
What are the key properties of N-[(5,6-ditert-butyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1-trifluoromethanesulfonamide?
N-[(5,6-ditert-butyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 369.49 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,6-ditert-butyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 70821811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).