1-[3-(methylamino)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C8H13F3N2O3 — CID 68585354

IUPAC1-[3-(methylamino)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCNC1CN(C(C)=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O.C2HF3O2/c1-5(9)8-3-6(4-8)7-2;3-2(4,5)1(6)7/h6-7H,3-4H2,1-2H3;(H,6,7)
InChIKeyIRURTMNPWLNXRQ-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.07
Rot. Bonds1

About 1-[3-(methylamino)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-[3-(methylamino)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 68585354) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 1-[3-(methylamino)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-(methylamino)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID68585354
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name1-[3-(methylamino)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCNC1CN(C(C)=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O.C2HF3O2/c1-5(9)8-3-6(4-8)7-2;3-2(4,5)1(6)7/h6-7H,3-4H2,1-2H3;(H,6,7)
InChIKeyIRURTMNPWLNXRQ-UHFFFAOYSA-N
XLogP0.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-(methylamino)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 68585354) is 1-[3-(methylamino)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-(methylamino)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-(methylamino)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CNC1CN(C(C)=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(methylamino)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is IRURTMNPWLNXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O.C2HF3O2/c1-5(9)8-3-6(4-8)7-2;3-2(4,5)1(6)7/h6-7H,3-4H2,1-2H3;(H,6,7).
What are the key properties of 1-[3-(methylamino)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[3-(methylamino)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 242.20 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68585354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).