2-amino-3,3,3-trifluoro-2-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one

C13H22F3N3O2 — CID 79793144

IUPAC2-amino-3,3,3-trifluoro-2-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCC(N)(C(=O)N1CCN(CC2CCCO2)CC1)C(F)(F)F
InChIInChI=1S/C13H22F3N3O2/c1-12(17,13(14,15)16)11(20)19-6-4-18(5-7-19)9-10-3-2-8-21-10/h10H,2-9,17H2,1H3
InChIKeyJOOPPBABSZQZIC-UHFFFAOYSA-N
MW309.33 g/mol
LogP0.59
Rot. Bonds3

About 2-amino-3,3,3-trifluoro-2-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one

2-amino-3,3,3-trifluoro-2-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 79793144) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-2-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-2-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID79793144
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC Name2-amino-3,3,3-trifluoro-2-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCC(N)(C(=O)N1CCN(CC2CCCO2)CC1)C(F)(F)F
InChIInChI=1S/C13H22F3N3O2/c1-12(17,13(14,15)16)11(20)19-6-4-18(5-7-19)9-10-3-2-8-21-10/h10H,2-9,17H2,1H3
InChIKeyJOOPPBABSZQZIC-UHFFFAOYSA-N
XLogP0.59
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one (CID 79793144) is 2-amino-3,3,3-trifluoro-2-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-2-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-3,3,3-trifluoro-2-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one is CC(N)(C(=O)N1CCN(CC2CCCO2)CC1)C(F)(F)F.
What is the InChIKey of 2-amino-3,3,3-trifluoro-2-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is JOOPPBABSZQZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c1-12(17,13(14,15)16)11(20)19-6-4-18(5-7-19)9-10-3-2-8-21-10/h10H,2-9,17H2,1H3.
What are the key properties of 2-amino-3,3,3-trifluoro-2-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one?
2-amino-3,3,3-trifluoro-2-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 309.33 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3,3-trifluoro-2-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 79793144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).