1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone

C15H19F3N2O3 — CID 124702251

IUPAC1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
SMILESNC[C@H]1CCCN1C(=O)COc1ccccc1OCC(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c16-15(17,18)10-23-13-6-2-1-5-12(13)22-9-14(21)20-7-3-4-11(20)8-19/h1-2,5-6,11H,3-4,7-10,19H2/t11-/m1/s1
InChIKeyVYUVTYLCDKBHDX-LLVKDONJSA-N
MW332.32 g/mol
LogP1.96
Rot. Bonds6

About 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone

1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone (PubChem CID 124702251) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
PubChem CID124702251
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
SMILESNC[C@H]1CCCN1C(=O)COc1ccccc1OCC(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c16-15(17,18)10-23-13-6-2-1-5-12(13)22-9-14(21)20-7-3-4-11(20)8-19/h1-2,5-6,11H,3-4,7-10,19H2/t11-/m1/s1
InChIKeyVYUVTYLCDKBHDX-LLVKDONJSA-N
XLogP1.96
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124700114
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 119468063
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 119631354
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 119466153
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 119633384
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119630849
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124611313
1-[2-(aminomethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 113265479
1-[2-(aminomethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119468531
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone
CID 119468678
2-[2-(aminomethyl)phenoxy]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 107211766
2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 107211770

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone?
The IUPAC name of 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone (CID 124702251) is 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone.
What is the SMILES notation for 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone?
The canonical SMILES for 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone is NC[C@H]1CCCN1C(=O)COc1ccccc1OCC(F)(F)F.
What is the InChIKey of 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone?
The InChIKey is VYUVTYLCDKBHDX-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c16-15(17,18)10-23-13-6-2-1-5-12(13)22-9-14(21)20-7-3-4-11(20)8-19/h1-2,5-6,11H,3-4,7-10,19H2/t11-/m1/s1.
What are the key properties of 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone?
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone has a molecular weight of 332.32 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone is sourced from PubChem (CID 124702251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).