N-[[(2R,3R)-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

C8H14F4N2O4S — CID 170189656

IUPACN-[[(2R,3R)-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NC[C@H]1NC[C@H]1F.O=C(O)C(F)(F)F
InChIInChI=1S/C6H13FN2O2S.C2HF3O2/c1-2-12(10,11)9-4-6-5(7)3-8-6;3-2(4,5)1(6)7/h5-6,8-9H,2-4H2,1H3;(H,6,7)/t5-,6-;/m1./s1
InChIKeyCWUIDPSNLPYDPC-KGZKBUQUSA-N
MW310.27 g/mol
LogP-0.13
Rot. Bonds4

About N-[[(2R,3R)-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

N-[[(2R,3R)-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 170189656) has the molecular formula C8H14F4N2O4S and a molecular weight of 310.27 g/mol. Its IUPAC name is N-[[(2R,3R)-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(2R,3R)-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID170189656
Molecular FormulaC8H14F4N2O4S
Molecular Weight310.27 g/mol
Exact Mass310.06
IUPAC NameN-[[(2R,3R)-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NC[C@H]1NC[C@H]1F.O=C(O)C(F)(F)F
InChIInChI=1S/C6H13FN2O2S.C2HF3O2/c1-2-12(10,11)9-4-6-5(7)3-8-6;3-2(4,5)1(6)7/h5-6,8-9H,2-4H2,1H3;(H,6,7)/t5-,6-;/m1./s1
InChIKeyCWUIDPSNLPYDPC-KGZKBUQUSA-N
XLogP-0.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(2R,3R)-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 170189656) is N-[[(2R,3R)-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(2R,3R)-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(2R,3R)-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)NC[C@H]1NC[C@H]1F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(2R,3R)-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is CWUIDPSNLPYDPC-KGZKBUQUSA-N. The full InChI is InChI=1S/C6H13FN2O2S.C2HF3O2/c1-2-12(10,11)9-4-6-5(7)3-8-6;3-2(4,5)1(6)7/h5-6,8-9H,2-4H2,1H3;(H,6,7)/t5-,6-;/m1./s1.
What are the key properties of N-[[(2R,3R)-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(2R,3R)-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 310.27 g/mol, XLogP of -0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R)-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170189656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).