1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone

C13H15F3N2O — CID 112689137

IUPAC1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone
SMILESO=C(CNCc1cc(F)c(F)c(F)c1)N1CCCC1
InChIInChI=1S/C13H15F3N2O/c14-10-5-9(6-11(15)13(10)16)7-17-8-12(19)18-3-1-2-4-18/h5-6,17H,1-4,7-8H2
InChIKeyNGGXMFBIUFFDFI-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.82
Rot. Bonds4

About 1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone

1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone (PubChem CID 112689137) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone
PubChem CID112689137
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone
SMILESO=C(CNCc1cc(F)c(F)c(F)c1)N1CCCC1
InChIInChI=1S/C13H15F3N2O/c14-10-5-9(6-11(15)13(10)16)7-17-8-12(19)18-3-1-2-4-18/h5-6,17H,1-4,7-8H2
InChIKeyNGGXMFBIUFFDFI-UHFFFAOYSA-N
XLogP1.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-fluoro-4-hydroxyphenyl)methylamino]-1-piperidin-1-ylethanone
CID 107685980
2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
CID 107880413
2-[(3,4,5-trifluorophenyl)methylamino]acetic acid
CID 63050677
2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 113255289
4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
CID 107453251
1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone
CID 107230604
ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate
CID 63050540
2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103351027
1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone
CID 60975399
2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103581539
2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 115581308
3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
CID 115748264

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone (CID 112689137) is 1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone is O=C(CNCc1cc(F)c(F)c(F)c1)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone?
The InChIKey is NGGXMFBIUFFDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c14-10-5-9(6-11(15)13(10)16)7-17-8-12(19)18-3-1-2-4-18/h5-6,17H,1-4,7-8H2.
What are the key properties of 1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone?
1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone has a molecular weight of 272.27 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone is sourced from PubChem (CID 112689137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).