1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

C15H19F3N2O — CID 124612859

IUPAC1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESCNC[C@@H]1CCN(C(=O)Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C15H19F3N2O/c1-19-9-11-6-7-20(10-11)14(21)8-12-4-2-3-5-13(12)15(16,17)18/h2-5,11,19H,6-10H2,1H3/t11-/m0/s1
InChIKeyOITRVHRAKHUROW-NSHDSACASA-N
MW300.32 g/mol
LogP2.32
Rot. Bonds4

About 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 124612859) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID124612859
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESCNC[C@@H]1CCN(C(=O)Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C15H19F3N2O/c1-19-9-11-6-7-20(10-11)14(21)8-12-4-2-3-5-13(12)15(16,17)18/h2-5,11,19H,6-10H2,1H3/t11-/m0/s1
InChIKeyOITRVHRAKHUROW-NSHDSACASA-N
XLogP2.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 124613138
N-methyl-1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine
CID 63250554
4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride
CID 119540328
2-(4-ethylphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119540932
2-(2,6-dichlorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119542039
[3-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63264345
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 63263153
2-(2,6-dimethoxyphenyl)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124613050
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119541022
1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124613081
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone (CID 124612859) is 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone is CNC[C@@H]1CCN(C(=O)Cc2ccccc2C(F)(F)F)C1.
What is the InChIKey of 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is OITRVHRAKHUROW-NSHDSACASA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-19-9-11-6-7-20(10-11)14(21)8-12-4-2-3-5-13(12)15(16,17)18/h2-5,11,19H,6-10H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 300.32 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 124612859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).