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

C15H26F3NO2S — CID 134255084

IUPACN-[3-(5,6-diethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCC1C2CC(CCCNS(=O)(=O)C(F)(F)F)C(C2)C1CC
InChIInChI=1S/C15H26F3NO2S/c1-3-12-11-8-10(14(9-11)13(12)4-2)6-5-7-19-22(20,21)15(16,17)18/h10-14,19H,3-9H2,1-2H3
InChIKeyJYYFEKMNIFNTFB-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.91
Rot. Bonds7

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

N-[3-(5,6-diethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 134255084) has the molecular formula C15H26F3NO2S and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[3-(5,6-diethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-(5,6-diethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID134255084
Molecular FormulaC15H26F3NO2S
Molecular Weight341.44 g/mol
Exact Mass341.16
IUPAC NameN-[3-(5,6-diethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCC1C2CC(CCCNS(=O)(=O)C(F)(F)F)C(C2)C1CC
InChIInChI=1S/C15H26F3NO2S/c1-3-12-11-8-10(14(9-11)13(12)4-2)6-5-7-19-22(20,21)15(16,17)18/h10-14,19H,3-9H2,1-2H3
InChIKeyJYYFEKMNIFNTFB-UHFFFAOYSA-N
XLogP3.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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

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-diethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-(5,6-diethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide (CID 134255084) is N-[3-(5,6-diethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-(5,6-diethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-(5,6-diethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide is CCC1C2CC(CCCNS(=O)(=O)C(F)(F)F)C(C2)C1CC.
What is the InChIKey of N-[3-(5,6-diethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is JYYFEKMNIFNTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO2S/c1-3-12-11-8-10(14(9-11)13(12)4-2)6-5-7-19-22(20,21)15(16,17)18/h10-14,19H,3-9H2,1-2H3.
What are the key properties of N-[3-(5,6-diethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide?
N-[3-(5,6-diethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 341.44 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6-diethyl-2-bicyclo[2.2.1]heptanyl)propyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 134255084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).