1-[3-(aminomethyl)azetidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C8H13F3N2O2 — CID 103212954

IUPAC1-[3-(aminomethyl)azetidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESNCC1CN(C(=O)COCC(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O2/c9-8(10,11)5-15-4-7(14)13-2-6(1-12)3-13/h6H,1-5,12H2
InChIKeyBSABAAAPGGPDQH-UHFFFAOYSA-N
MW226.20 g/mol
LogP-0.02
Rot. Bonds4

About 1-[3-(aminomethyl)azetidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[3-(aminomethyl)azetidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 103212954) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 1-[3-(aminomethyl)azetidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)azetidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID103212954
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name1-[3-(aminomethyl)azetidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESNCC1CN(C(=O)COCC(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O2/c9-8(10,11)5-15-4-7(14)13-2-6(1-12)3-13/h6H,1-5,12H2
InChIKeyBSABAAAPGGPDQH-UHFFFAOYSA-N
XLogP-0.02
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)azetidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[3-(aminomethyl)azetidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 103212954) is 1-[3-(aminomethyl)azetidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[3-(aminomethyl)azetidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[3-(aminomethyl)azetidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is NCC1CN(C(=O)COCC(F)(F)F)C1.
What is the InChIKey of 1-[3-(aminomethyl)azetidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is BSABAAAPGGPDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c9-8(10,11)5-15-4-7(14)13-2-6(1-12)3-13/h6H,1-5,12H2.
What are the key properties of 1-[3-(aminomethyl)azetidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[3-(aminomethyl)azetidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 226.20 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)azetidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 103212954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).