N-(2,5-dimethylhexan-2-yl)-1,1,1-trifluoromethanesulfonamide

C9H18F3NO2S — CID 125475152

IUPACN-(2,5-dimethylhexan-2-yl)-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)CCC(C)(C)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-7(2)5-6-8(3,4)13-16(14,15)9(10,11)12/h7,13H,5-6H2,1-4H3
InChIKeyWTISQFPKUUVZSJ-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.64
Rot. Bonds5

About N-(2,5-dimethylhexan-2-yl)-1,1,1-trifluoromethanesulfonamide

N-(2,5-dimethylhexan-2-yl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 125475152) has the molecular formula C9H18F3NO2S and a molecular weight of 261.31 g/mol. Its IUPAC name is N-(2,5-dimethylhexan-2-yl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(2,5-dimethylhexan-2-yl)-1,1,1-trifluoromethanesulfonamide
PubChem CID125475152
Molecular FormulaC9H18F3NO2S
Molecular Weight261.31 g/mol
Exact Mass261.10
IUPAC NameN-(2,5-dimethylhexan-2-yl)-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)CCC(C)(C)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-7(2)5-6-8(3,4)13-16(14,15)9(10,11)12/h7,13H,5-6H2,1-4H3
InChIKeyWTISQFPKUUVZSJ-UHFFFAOYSA-N
XLogP2.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1-trifluoro-N-(1-methylcyclopentyl)methanesulfonamide
CID 177855032
N-(1,4-dimethylcyclohexyl)-1,1,1-trifluoromethanesulfonamide
CID 177855033
N-(2,4-dimethylpentan-2-yl)-1,1,1-trifluoromethanesulfonamide
CID 177855037
2,3-Dimethylpentan-2-amine;trifluoromethanesulfonamide
CID 87673945
2,3-Dimethylnonan-2-amine;trifluoromethanesulfonamide
CID 87992178
2,3-Dimethylheptan-2-amine;trifluoromethanesulfonamide
CID 87992492
N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,1-trifluoromethanesulfonamide
CID 115309892
1,1,1-trifluoro-N-(5-methylhexan-2-yl)methanesulfonamide
CID 117063801
1,1,1-trifluoro-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide
CID 117063866
N-(2,5-dimethylhexan-2-yl)methanesulfonamide
CID 59496087
N-(2-methylhexan-2-yl)methanesulfonamide
CID 87729028

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylhexan-2-yl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(2,5-dimethylhexan-2-yl)-1,1,1-trifluoromethanesulfonamide (CID 125475152) is N-(2,5-dimethylhexan-2-yl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(2,5-dimethylhexan-2-yl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(2,5-dimethylhexan-2-yl)-1,1,1-trifluoromethanesulfonamide is CC(C)CCC(C)(C)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(2,5-dimethylhexan-2-yl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is WTISQFPKUUVZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2S/c1-7(2)5-6-8(3,4)13-16(14,15)9(10,11)12/h7,13H,5-6H2,1-4H3.
What are the key properties of N-(2,5-dimethylhexan-2-yl)-1,1,1-trifluoromethanesulfonamide?
N-(2,5-dimethylhexan-2-yl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 261.31 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylhexan-2-yl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 125475152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).