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

C9H16F3N3O — CID 61259613

IUPAC(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H16F3N3O/c1-7(13)8(16)15-4-2-14(3-5-15)6-9(10,11)12/h7H,2-6,13H2,1H3/t7-/m0/s1
InChIKeyNURIZXFAUMZGSQ-ZETCQYMHSA-N
MW239.24 g/mol
LogP0.04
Rot. Bonds2

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

(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one (PubChem CID 61259613) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
PubChem CID61259613
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H16F3N3O/c1-7(13)8(16)15-4-2-14(3-5-15)6-9(10,11)12/h7H,2-6,13H2,1H3/t7-/m0/s1
InChIKeyNURIZXFAUMZGSQ-ZETCQYMHSA-N
XLogP0.04
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one (CID 61259613) is (2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one is C[C@H](N)C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one?
The InChIKey is NURIZXFAUMZGSQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16F3N3O/c1-7(13)8(16)15-4-2-14(3-5-15)6-9(10,11)12/h7H,2-6,13H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one?
(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one has a molecular weight of 239.24 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 61259613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).