1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C11H20F3N3O — CID 43251955

IUPAC1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCC(CN)CN1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3O/c1-9(7-15)8-16-2-4-17(5-3-16)10(18)6-11(12,13)14/h9H,2-8,15H2,1H3
InChIKeyVMSGWUWXIISHLN-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.68
Rot. Bonds4

About 1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 43251955) has the molecular formula C11H20F3N3O and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID43251955
Molecular FormulaC11H20F3N3O
Molecular Weight267.29 g/mol
Exact Mass267.16
IUPAC Name1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCC(CN)CN1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3O/c1-9(7-15)8-16-2-4-17(5-3-16)10(18)6-11(12,13)14/h9H,2-8,15H2,1H3
InChIKeyVMSGWUWXIISHLN-UHFFFAOYSA-N
XLogP0.68
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 43252018
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103205380
2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-amine
CID 43252914
tert-butyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43251933
1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-2-methylbutan-1-one
CID 43251953
2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 2756453
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone
CID 112601684
2-methylpropyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43252434
2-methyl-3-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]propan-1-amine
CID 113326267
1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-2-propylpentan-1-one
CID 82984066
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone
CID 43252003
2-amino-2-methyl-1-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propan-1-one
CID 86779760

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 43251955) is 1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one is CC(CN)CN1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is VMSGWUWXIISHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O/c1-9(7-15)8-16-2-4-17(5-3-16)10(18)6-11(12,13)14/h9H,2-8,15H2,1H3.
What are the key properties of 1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 267.29 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 43251955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).