1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

C13H24F3N3O2 — CID 103205473

IUPAC1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC(C)(CN)N1CCN(C(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C13H24F3N3O2/c1-12(2,9-17)19-6-4-18(5-7-19)11(20)3-8-21-10-13(14,15)16/h3-10,17H2,1-2H3
InChIKeyDKFBWXNLNBOJRH-UHFFFAOYSA-N
MW311.35 g/mol
LogP0.84
Rot. Bonds6

About 1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103205473) has the molecular formula C13H24F3N3O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103205473
Molecular FormulaC13H24F3N3O2
Molecular Weight311.35 g/mol
Exact Mass311.18
IUPAC Name1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC(C)(CN)N1CCN(C(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C13H24F3N3O2/c1-12(2,9-17)19-6-4-18(5-7-19)11(20)3-8-21-10-13(14,15)16/h3-10,17H2,1-2H3
InChIKeyDKFBWXNLNBOJRH-UHFFFAOYSA-N
XLogP0.84
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-3-propan-2-ylazetidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103212944
1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 106839016
1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 114680112
3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 166478742
1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63030408
1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 124677486
N-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxy)propanamide
CID 82724826
[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-phenylmethanone
CID 63341086
2-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-1-(azepan-1-yl)ethanone
CID 63343509
1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazine-2-carboxamide
CID 103209534
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103806941
[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 63341043

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103205473) is 1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is CC(C)(CN)N1CCN(C(=O)CCOCC(F)(F)F)CC1.
What is the InChIKey of 1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is DKFBWXNLNBOJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O2/c1-12(2,9-17)19-6-4-18(5-7-19)11(20)3-8-21-10-13(14,15)16/h3-10,17H2,1-2H3.
What are the key properties of 1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 311.35 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103205473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).