2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid

C10H15F3N2O3 — CID 80996961

IUPAC2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCC(=O)N1CCN(CC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C10H15F3N2O3/c1-7(16)15-4-2-14(3-5-15)6-8(9(17)18)10(11,12)13/h8H,2-6H2,1H3,(H,17,18)
InChIKeyKRCSSINYAOJPLY-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.41
Rot. Bonds3

About 2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid

2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80996961) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID80996961
Molecular FormulaC10H15F3N2O3
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Name2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCC(=O)N1CCN(CC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C10H15F3N2O3/c1-7(16)15-4-2-14(3-5-15)6-8(9(17)18)10(11,12)13/h8H,2-6H2,1H3,(H,17,18)
InChIKeyKRCSSINYAOJPLY-UHFFFAOYSA-N
XLogP0.41
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid (CID 80996961) is 2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid is CC(=O)N1CCN(CC(C(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is KRCSSINYAOJPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3/c1-7(16)15-4-2-14(3-5-15)6-8(9(17)18)10(11,12)13/h8H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 268.23 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80996961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).