2-amino-3,3,3-trifluoro-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one

C12H20F3N3O — CID 79938842

IUPAC2-amino-3,3,3-trifluoro-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one
SMILESCC1CN2CCCC2CN1C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-8-6-17-5-3-4-9(17)7-18(8)10(19)11(2,16)12(13,14)15/h8-9H,3-7,16H2,1-2H3
InChIKeyJGVCTJBKBYDXFC-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.96
Rot. Bonds1

About 2-amino-3,3,3-trifluoro-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one

2-amino-3,3,3-trifluoro-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one (PubChem CID 79938842) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one
PubChem CID79938842
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name2-amino-3,3,3-trifluoro-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one
SMILESCC1CN2CCCC2CN1C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-8-6-17-5-3-4-9(17)7-18(8)10(19)11(2,16)12(13,14)15/h8-9H,3-7,16H2,1-2H3
InChIKeyJGVCTJBKBYDXFC-UHFFFAOYSA-N
XLogP0.96
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-3,3,3-trifluoro-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one with MolForge

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Related Compounds

2-amino-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride
CID 119888242
2,2,2-trifluoro-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone
CID 78960092
2,2-dimethyl-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one
CID 78992341
(2S)-2-amino-3,3-dimethyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 79938834
2-amino-3,3,3-trifluoro-2-methyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 79810894
3-chloro-2,2-dimethyl-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one
CID 79931600
2-amino-3,3,3-trifluoro-2-methyl-1-(2-methylazepan-1-yl)propan-1-one
CID 79811691
2-(ethylamino)-2-methyl-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one
CID 79930660
2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide
CID 114292422
2-ethyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide
CID 79922230
1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 78959510
N'-amino-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboximidamide
CID 79943950

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one?
The IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one (CID 79938842) is 2-amino-3,3,3-trifluoro-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one?
The canonical SMILES for 2-amino-3,3,3-trifluoro-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one is CC1CN2CCCC2CN1C(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of 2-amino-3,3,3-trifluoro-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one?
The InChIKey is JGVCTJBKBYDXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-8-6-17-5-3-4-9(17)7-18(8)10(19)11(2,16)12(13,14)15/h8-9H,3-7,16H2,1-2H3.
What are the key properties of 2-amino-3,3,3-trifluoro-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one?
2-amino-3,3,3-trifluoro-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one has a molecular weight of 279.31 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3,3-trifluoro-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one is sourced from PubChem (CID 79938842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).