N-[2-(azetidin-3-yl)ethyl]-1,1,1-trifluoromethanesulfonamide;2,2,2-trifluoroacetic acid

C8H12F6N2O4S — CID 175727663

IUPACN-[2-(azetidin-3-yl)ethyl]-1,1,1-trifluoromethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCCC1CNC1)C(F)(F)F
InChIInChI=1S/C6H11F3N2O2S.C2HF3O2/c7-6(8,9)14(12,13)11-2-1-5-3-10-4-5;3-2(4,5)1(6)7/h5,10-11H,1-4H2;(H,6,7)
InChIKeyMAZGMIOOLLOHDV-UHFFFAOYSA-N
MW346.25 g/mol
LogP0.67
Rot. Bonds4

About N-[2-(azetidin-3-yl)ethyl]-1,1,1-trifluoromethanesulfonamide;2,2,2-trifluoroacetic acid

N-[2-(azetidin-3-yl)ethyl]-1,1,1-trifluoromethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 175727663) has the molecular formula C8H12F6N2O4S and a molecular weight of 346.25 g/mol. Its IUPAC name is N-[2-(azetidin-3-yl)ethyl]-1,1,1-trifluoromethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(azetidin-3-yl)ethyl]-1,1,1-trifluoromethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID175727663
Molecular FormulaC8H12F6N2O4S
Molecular Weight346.25 g/mol
Exact Mass346.04
IUPAC NameN-[2-(azetidin-3-yl)ethyl]-1,1,1-trifluoromethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCCC1CNC1)C(F)(F)F
InChIInChI=1S/C6H11F3N2O2S.C2HF3O2/c7-6(8,9)14(12,13)11-2-1-5-3-10-4-5;3-2(4,5)1(6)7/h5,10-11H,1-4H2;(H,6,7)
InChIKeyMAZGMIOOLLOHDV-UHFFFAOYSA-N
XLogP0.67
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[2-(Sulfamoylmethylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 163275614
3-[1-(Sulfamoylamino)propan-2-yl]azetidine;2,2,2-trifluoroacetic acid
CID 175727572
3-[2-[Methyl(sulfamoyl)amino]ethyl]azetidine;2,2,2-trifluoroacetic acid
CID 175727592
3-[2-(Sulfamoylamino)ethyl]azetidine;2,2,2-trifluoroacetic acid
CID 175727596
3-(Azetidin-3-yl)propane-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 175727654
[2-(Azetidin-3-yl)ethylamino]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 175727744
1-Methyl-3-[2-(sulfamoylamino)ethyl]azetidine;2,2,2-trifluoroacetic acid
CID 175727790
3-[3-(Sulfamoylamino)propyl]azetidine;2,2,2-trifluoroacetic acid
CID 175947604
2-(Azetidin-3-yl)ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 175947656
N-methyl-1-[(2R,3S)-2-methylazetidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 175950899
Azetidin-3-ylmethanesulfonamide;2,2,2-trifluoroacetic acid
CID 175950905
2-(Azetidin-3-yl)ethane-1-sulfonyl fluoride, trifluoroacetic acid
CID 154578208

Frequently Asked Questions

What is the IUPAC name of N-[2-(azetidin-3-yl)ethyl]-1,1,1-trifluoromethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(azetidin-3-yl)ethyl]-1,1,1-trifluoromethanesulfonamide;2,2,2-trifluoroacetic acid (CID 175727663) is N-[2-(azetidin-3-yl)ethyl]-1,1,1-trifluoromethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(azetidin-3-yl)ethyl]-1,1,1-trifluoromethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(azetidin-3-yl)ethyl]-1,1,1-trifluoromethanesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NCCC1CNC1)C(F)(F)F.
What is the InChIKey of N-[2-(azetidin-3-yl)ethyl]-1,1,1-trifluoromethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is MAZGMIOOLLOHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N2O2S.C2HF3O2/c7-6(8,9)14(12,13)11-2-1-5-3-10-4-5;3-2(4,5)1(6)7/h5,10-11H,1-4H2;(H,6,7).
What are the key properties of N-[2-(azetidin-3-yl)ethyl]-1,1,1-trifluoromethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[2-(azetidin-3-yl)ethyl]-1,1,1-trifluoromethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 346.25 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azetidin-3-yl)ethyl]-1,1,1-trifluoromethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175727663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).