2,2,4,4-tetramethyl-N-(trifluoromethyl)heptane-1-sulfonamide

C12H24F3NO2S — CID 123584588

IUPAC2,2,4,4-tetramethyl-N-(trifluoromethyl)heptane-1-sulfonamide
SMILESCCCC(C)(C)CC(C)(C)CS(=O)(=O)NC(F)(F)F
InChIInChI=1S/C12H24F3NO2S/c1-6-7-10(2,3)8-11(4,5)9-19(17,18)16-12(13,14)15/h16H,6-9H2,1-5H3
InChIKeyWDEVDPYCMYDODG-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.67
Rot. Bonds7

About 2,2,4,4-tetramethyl-N-(trifluoromethyl)heptane-1-sulfonamide

2,2,4,4-tetramethyl-N-(trifluoromethyl)heptane-1-sulfonamide (PubChem CID 123584588) has the molecular formula C12H24F3NO2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-N-(trifluoromethyl)heptane-1-sulfonamide.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-N-(trifluoromethyl)heptane-1-sulfonamide
PubChem CID123584588
Molecular FormulaC12H24F3NO2S
Molecular Weight303.39 g/mol
Exact Mass303.15
IUPAC Name2,2,4,4-tetramethyl-N-(trifluoromethyl)heptane-1-sulfonamide
SMILESCCCC(C)(C)CC(C)(C)CS(=O)(=O)NC(F)(F)F
InChIInChI=1S/C12H24F3NO2S/c1-6-7-10(2,3)8-11(4,5)9-19(17,18)16-12(13,14)15/h16H,6-9H2,1-5H3
InChIKeyWDEVDPYCMYDODG-UHFFFAOYSA-N
XLogP3.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-N-(trifluoromethyl)heptane-1-sulfonamide?
The IUPAC name of 2,2,4,4-tetramethyl-N-(trifluoromethyl)heptane-1-sulfonamide (CID 123584588) is 2,2,4,4-tetramethyl-N-(trifluoromethyl)heptane-1-sulfonamide.
What is the SMILES notation for 2,2,4,4-tetramethyl-N-(trifluoromethyl)heptane-1-sulfonamide?
The canonical SMILES for 2,2,4,4-tetramethyl-N-(trifluoromethyl)heptane-1-sulfonamide is CCCC(C)(C)CC(C)(C)CS(=O)(=O)NC(F)(F)F.
What is the InChIKey of 2,2,4,4-tetramethyl-N-(trifluoromethyl)heptane-1-sulfonamide?
The InChIKey is WDEVDPYCMYDODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3NO2S/c1-6-7-10(2,3)8-11(4,5)9-19(17,18)16-12(13,14)15/h16H,6-9H2,1-5H3.
What are the key properties of 2,2,4,4-tetramethyl-N-(trifluoromethyl)heptane-1-sulfonamide?
2,2,4,4-tetramethyl-N-(trifluoromethyl)heptane-1-sulfonamide has a molecular weight of 303.39 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-N-(trifluoromethyl)heptane-1-sulfonamide is sourced from PubChem (CID 123584588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).