2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one

C12H22F3N3O — CID 62968051

IUPAC2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
SMILESCCCC(CN)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O/c1-2-3-10(8-16)11(19)18-6-4-17(5-7-18)9-12(13,14)15/h10H,2-9,16H2,1H3
InChIKeyMJGQJZRLKLOIQN-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.07
Rot. Bonds5

About 2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one

2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one (PubChem CID 62968051) has the molecular formula C12H22F3N3O and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
PubChem CID62968051
Molecular FormulaC12H22F3N3O
Molecular Weight281.32 g/mol
Exact Mass281.17
IUPAC Name2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
SMILESCCCC(CN)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O/c1-2-3-10(8-16)11(19)18-6-4-17(5-7-18)9-12(13,14)15/h10H,2-9,16H2,1H3
InChIKeyMJGQJZRLKLOIQN-UHFFFAOYSA-N
XLogP1.07
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 107471862
2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 61260522
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120502681
(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119838358
1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-2-propylpentan-1-one
CID 82984066
2-(aminomethyl)-1-(4-butan-2-ylpiperazin-1-yl)pentan-1-one
CID 62773291
2-[4-[2-(aminomethyl)pentanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 65227502
2-(aminomethyl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]pentan-1-one
CID 65227640
(2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 61259797
2-(aminomethyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]pentan-1-one
CID 106835724
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502825
2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile
CID 62968650

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one (CID 62968051) is 2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one is CCCC(CN)C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one?
The InChIKey is MJGQJZRLKLOIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O/c1-2-3-10(8-16)11(19)18-6-4-17(5-7-18)9-12(13,14)15/h10H,2-9,16H2,1H3.
What are the key properties of 2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one?
2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one has a molecular weight of 281.32 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 62968051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).