4-methyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid

C11H20F3NO4S — CID 83068844

IUPAC4-methyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
SMILESCC(CCNS(=O)(=O)CCCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C11H20F3NO4S/c1-9(3-4-10(16)17)5-7-15-20(18,19)8-2-6-11(12,13)14/h9,15H,2-8H2,1H3,(H,16,17)
InChIKeyYBTRNFXFXVCJCT-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.14
Rot. Bonds10

About 4-methyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid

4-methyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid (PubChem CID 83068844) has the molecular formula C11H20F3NO4S and a molecular weight of 319.35 g/mol. Its IUPAC name is 4-methyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
PubChem CID83068844
Molecular FormulaC11H20F3NO4S
Molecular Weight319.35 g/mol
Exact Mass319.11
IUPAC Name4-methyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
SMILESCC(CCNS(=O)(=O)CCCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C11H20F3NO4S/c1-9(3-4-10(16)17)5-7-15-20(18,19)8-2-6-11(12,13)14/h9,15H,2-8H2,1H3,(H,16,17)
InChIKeyYBTRNFXFXVCJCT-UHFFFAOYSA-N
XLogP2.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Butylsulfonylamino)-6,6,6-trifluorohexanoic acid
CID 88045967
3,3-Dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate
CID 123423169
4-[2-(Difluoromethylsulfonylamino)ethyl]heptanoic acid
CID 64344157
4-[2-(Trifluoromethylsulfonylamino)ethyl]heptanoic acid
CID 64344159
4-[2-(Difluoromethylsulfonylamino)ethyl]-5-methylhexanoic acid
CID 64345737
5-Methyl-4-[2-(trifluoromethylsulfonylamino)ethyl]hexanoic acid
CID 64346123
4-Ethyl-6-(trifluoromethylsulfonylamino)hexanoic acid
CID 64348433
6-(Difluoromethylsulfonylamino)-4-ethylhexanoic acid
CID 64350424
4-[2-(Difluoromethylsulfonylamino)ethyl]-5,5-dimethylhexanoic acid
CID 64358947
5,5-Dimethyl-4-[2-(trifluoromethylsulfonylamino)ethyl]hexanoic acid
CID 64359327
6-(Difluoromethylsulfonylamino)-4-methylhexanoic acid
CID 64364545
4-Methyl-6-(trifluoromethylsulfonylamino)hexanoic acid
CID 64365958

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid?
The IUPAC name of 4-methyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid (CID 83068844) is 4-methyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid.
What is the SMILES notation for 4-methyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid?
The canonical SMILES for 4-methyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid is CC(CCNS(=O)(=O)CCCC(F)(F)F)CCC(=O)O.
What is the InChIKey of 4-methyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid?
The InChIKey is YBTRNFXFXVCJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO4S/c1-9(3-4-10(16)17)5-7-15-20(18,19)8-2-6-11(12,13)14/h9,15H,2-8H2,1H3,(H,16,17).
What are the key properties of 4-methyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid?
4-methyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid has a molecular weight of 319.35 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid is sourced from PubChem (CID 83068844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).