N-[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]-1,1,1-trifluoromethanesulfonamide

C12H20F3NO2S — CID 71128738

IUPACN-[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC1C2CC(CCNS(=O)(=O)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C12H20F3NO2S/c1-7-8(2)11-6-10(7)5-9(11)3-4-16-19(17,18)12(13,14)15/h7-11,16H,3-6H2,1-2H3
InChIKeyJTNACLKCAUINMP-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.74
Rot. Bonds4

About N-[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]-1,1,1-trifluoromethanesulfonamide

N-[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 71128738) has the molecular formula C12H20F3NO2S and a molecular weight of 299.36 g/mol. Its IUPAC name is N-[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID71128738
Molecular FormulaC12H20F3NO2S
Molecular Weight299.36 g/mol
Exact Mass299.12
IUPAC NameN-[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC1C2CC(CCNS(=O)(=O)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C12H20F3NO2S/c1-7-8(2)11-6-10(7)5-9(11)3-4-16-19(17,18)12(13,14)15/h7-11,16H,3-6H2,1-2H3
InChIKeyJTNACLKCAUINMP-UHFFFAOYSA-N
XLogP2.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]-1,1,1-trifluoromethanesulfonamide (CID 71128738) is N-[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]-1,1,1-trifluoromethanesulfonamide is CC1C2CC(CCNS(=O)(=O)C(F)(F)F)C(C2)C1C.
What is the InChIKey of N-[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is JTNACLKCAUINMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2S/c1-7-8(2)11-6-10(7)5-9(11)3-4-16-19(17,18)12(13,14)15/h7-11,16H,3-6H2,1-2H3.
What are the key properties of N-[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 299.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 71128738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).