N-(2,7-dimethyloctyl)-1,1,1-trifluoromethanesulfonamide

C11H22F3NO2S — CID 88893591

IUPACN-(2,7-dimethyloctyl)-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)CCCCC(C)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H22F3NO2S/c1-9(2)6-4-5-7-10(3)8-15-18(16,17)11(12,13)14/h9-10,15H,4-8H2,1-3H3
InChIKeyGDKYZRTXZSZANT-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.28
Rot. Bonds8

About N-(2,7-dimethyloctyl)-1,1,1-trifluoromethanesulfonamide

N-(2,7-dimethyloctyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 88893591) has the molecular formula C11H22F3NO2S and a molecular weight of 289.36 g/mol. Its IUPAC name is N-(2,7-dimethyloctyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(2,7-dimethyloctyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID88893591
Molecular FormulaC11H22F3NO2S
Molecular Weight289.36 g/mol
Exact Mass289.13
IUPAC NameN-(2,7-dimethyloctyl)-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)CCCCC(C)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H22F3NO2S/c1-9(2)6-4-5-7-10(3)8-15-18(16,17)11(12,13)14/h9-10,15H,4-8H2,1-3H3
InChIKeyGDKYZRTXZSZANT-UHFFFAOYSA-N
XLogP3.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.28
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-(2,7-dimethyloctyl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(2,7-dimethyloctyl)-1,1,1-trifluoromethanesulfonamide (CID 88893591) is N-(2,7-dimethyloctyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(2,7-dimethyloctyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(2,7-dimethyloctyl)-1,1,1-trifluoromethanesulfonamide is CC(C)CCCCC(C)CNS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(2,7-dimethyloctyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is GDKYZRTXZSZANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3NO2S/c1-9(2)6-4-5-7-10(3)8-15-18(16,17)11(12,13)14/h9-10,15H,4-8H2,1-3H3.
What are the key properties of N-(2,7-dimethyloctyl)-1,1,1-trifluoromethanesulfonamide?
N-(2,7-dimethyloctyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 289.36 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,7-dimethyloctyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 88893591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).