N-(1,1-difluoroethyl)-2,2,4,4-tetramethylhexane-1-sulfonamide

C12H25F2NO2S — CID 139325592

IUPACN-(1,1-difluoroethyl)-2,2,4,4-tetramethylhexane-1-sulfonamide
SMILESCCC(C)(C)CC(C)(C)CS(=O)(=O)NC(C)(F)F
InChIInChI=1S/C12H25F2NO2S/c1-7-10(2,3)8-11(4,5)9-18(16,17)15-12(6,13)14/h15H,7-9H2,1-6H3
InChIKeyYXWOHJLFVPWVGW-UHFFFAOYSA-N
MW285.40 g/mol
LogP3.37
Rot. Bonds7

About N-(1,1-difluoroethyl)-2,2,4,4-tetramethylhexane-1-sulfonamide

N-(1,1-difluoroethyl)-2,2,4,4-tetramethylhexane-1-sulfonamide (PubChem CID 139325592) has the molecular formula C12H25F2NO2S and a molecular weight of 285.40 g/mol. Its IUPAC name is N-(1,1-difluoroethyl)-2,2,4,4-tetramethylhexane-1-sulfonamide.

Molecular Properties

Compound NameN-(1,1-difluoroethyl)-2,2,4,4-tetramethylhexane-1-sulfonamide
PubChem CID139325592
Molecular FormulaC12H25F2NO2S
Molecular Weight285.40 g/mol
Exact Mass285.16
IUPAC NameN-(1,1-difluoroethyl)-2,2,4,4-tetramethylhexane-1-sulfonamide
SMILESCCC(C)(C)CC(C)(C)CS(=O)(=O)NC(C)(F)F
InChIInChI=1S/C12H25F2NO2S/c1-7-10(2,3)8-11(4,5)9-18(16,17)15-12(6,13)14/h15H,7-9H2,1-6H3
InChIKeyYXWOHJLFVPWVGW-UHFFFAOYSA-N
XLogP3.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.40
LogP ≤ 53.37
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 N-(1,1-difluoroethyl)-2,2,4,4-tetramethylhexane-1-sulfonamide?
The IUPAC name of N-(1,1-difluoroethyl)-2,2,4,4-tetramethylhexane-1-sulfonamide (CID 139325592) is N-(1,1-difluoroethyl)-2,2,4,4-tetramethylhexane-1-sulfonamide.
What is the SMILES notation for N-(1,1-difluoroethyl)-2,2,4,4-tetramethylhexane-1-sulfonamide?
The canonical SMILES for N-(1,1-difluoroethyl)-2,2,4,4-tetramethylhexane-1-sulfonamide is CCC(C)(C)CC(C)(C)CS(=O)(=O)NC(C)(F)F.
What is the InChIKey of N-(1,1-difluoroethyl)-2,2,4,4-tetramethylhexane-1-sulfonamide?
The InChIKey is YXWOHJLFVPWVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F2NO2S/c1-7-10(2,3)8-11(4,5)9-18(16,17)15-12(6,13)14/h15H,7-9H2,1-6H3.
What are the key properties of N-(1,1-difluoroethyl)-2,2,4,4-tetramethylhexane-1-sulfonamide?
N-(1,1-difluoroethyl)-2,2,4,4-tetramethylhexane-1-sulfonamide has a molecular weight of 285.40 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-difluoroethyl)-2,2,4,4-tetramethylhexane-1-sulfonamide is sourced from PubChem (CID 139325592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).