2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one

C10H18F3N3O2 — CID 81088519

IUPAC2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
SMILESCOCC(N)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H18F3N3O2/c1-18-6-8(14)9(17)16-4-2-15(3-5-16)7-10(11,12)13/h8H,2-7,14H2,1H3
InChIKeyJGNUSCRWBVUXPZ-UHFFFAOYSA-N
MW269.27 g/mol
LogP-0.33
Rot. Bonds4

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

2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one (PubChem CID 81088519) has the molecular formula C10H18F3N3O2 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
PubChem CID81088519
Molecular FormulaC10H18F3N3O2
Molecular Weight269.27 g/mol
Exact Mass269.14
IUPAC Name2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
SMILESCOCC(N)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H18F3N3O2/c1-18-6-8(14)9(17)16-4-2-15(3-5-16)7-10(11,12)13/h8H,2-7,14H2,1H3
InChIKeyJGNUSCRWBVUXPZ-UHFFFAOYSA-N
XLogP-0.33
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 81088625
(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119838358
(2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 61259797
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
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502825
methyl 2-amino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate
CID 55141166
2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 107471862
[(2S)-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]carbamic acid
CID 174209880
3-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanehydrazide
CID 103229575
ethane;1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 143483059
2-amino-1-(4-cyclohexylpiperazin-1-yl)-3-methoxypropan-1-one
CID 120992943

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one (CID 81088519) is 2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one is COCC(N)C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one?
The InChIKey is JGNUSCRWBVUXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O2/c1-18-6-8(14)9(17)16-4-2-15(3-5-16)7-10(11,12)13/h8H,2-7,14H2,1H3.
What are the key properties of 2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one?
2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one has a molecular weight of 269.27 g/mol, XLogP of -0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 81088519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).