N-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide

C13H22F3NO2S — CID 71128736

IUPACN-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC1C2CC(CCCNS(=O)(=O)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C13H22F3NO2S/c1-8-9(2)12-7-11(8)6-10(12)4-3-5-17-20(18,19)13(14,15)16/h8-12,17H,3-7H2,1-2H3
InChIKeyJDWIYZUSYDWUFK-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.13
Rot. Bonds5

About N-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide

N-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 71128736) has the molecular formula C13H22F3NO2S and a molecular weight of 313.39 g/mol. Its IUPAC name is N-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID71128736
Molecular FormulaC13H22F3NO2S
Molecular Weight313.39 g/mol
Exact Mass313.13
IUPAC NameN-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC1C2CC(CCCNS(=O)(=O)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C13H22F3NO2S/c1-8-9(2)12-7-11(8)6-10(12)4-3-5-17-20(18,19)13(14,15)16/h8-12,17H,3-7H2,1-2H3
InChIKeyJDWIYZUSYDWUFK-UHFFFAOYSA-N
XLogP3.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide (CID 71128736) is N-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide is CC1C2CC(CCCNS(=O)(=O)C(F)(F)F)C(C2)C1C.
What is the InChIKey of N-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is JDWIYZUSYDWUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2S/c1-8-9(2)12-7-11(8)6-10(12)4-3-5-17-20(18,19)13(14,15)16/h8-12,17H,3-7H2,1-2H3.
What are the key properties of N-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide?
N-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 313.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 71128736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).