azetidin-3-ylmethyl acetate;2,2,2-trifluoroacetic acid

C8H12F3NO4 — CID 155821890

IUPACazetidin-3-ylmethyl acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)OCC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-5(8)9-4-6-2-7-3-6;3-2(4,5)1(6)7/h6-7H,2-4H2,1H3;(H,6,7)
InChIKeyKSMOBYFAISZKEC-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.40
Rot. Bonds2

About azetidin-3-ylmethyl acetate;2,2,2-trifluoroacetic acid

azetidin-3-ylmethyl acetate;2,2,2-trifluoroacetic acid (PubChem CID 155821890) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is azetidin-3-ylmethyl acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameazetidin-3-ylmethyl acetate;2,2,2-trifluoroacetic acid
PubChem CID155821890
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Nameazetidin-3-ylmethyl acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)OCC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-5(8)9-4-6-2-7-3-6;3-2(4,5)1(6)7/h6-7H,2-4H2,1H3;(H,6,7)
InChIKeyKSMOBYFAISZKEC-UHFFFAOYSA-N
XLogP0.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azetidin-3-ylmethyl acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of azetidin-3-ylmethyl acetate;2,2,2-trifluoroacetic acid (CID 155821890) is azetidin-3-ylmethyl acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for azetidin-3-ylmethyl acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for azetidin-3-ylmethyl acetate;2,2,2-trifluoroacetic acid is CC(=O)OCC1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of azetidin-3-ylmethyl acetate;2,2,2-trifluoroacetic acid?
The InChIKey is KSMOBYFAISZKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C2HF3O2/c1-5(8)9-4-6-2-7-3-6;3-2(4,5)1(6)7/h6-7H,2-4H2,1H3;(H,6,7).
What are the key properties of azetidin-3-ylmethyl acetate;2,2,2-trifluoroacetic acid?
azetidin-3-ylmethyl acetate;2,2,2-trifluoroacetic acid has a molecular weight of 243.18 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-ylmethyl acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155821890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).