4,4,4-trifluoro-2-methyl-3-phenyl-2-piperazin-1-ylbutanoic acid

C15H19F3N2O2 — CID 90422568

IUPAC4,4,4-trifluoro-2-methyl-3-phenyl-2-piperazin-1-ylbutanoic acid
SMILESCC(C(=O)O)(C(c1ccccc1)C(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H19F3N2O2/c1-14(13(21)22,20-9-7-19-8-10-20)12(15(16,17)18)11-5-3-2-4-6-11/h2-6,12,19H,7-10H2,1H3,(H,21,22)
InChIKeyWWPLVVOCQBUXRB-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.08
Rot. Bonds4

About 4,4,4-trifluoro-2-methyl-3-phenyl-2-piperazin-1-ylbutanoic acid

4,4,4-trifluoro-2-methyl-3-phenyl-2-piperazin-1-ylbutanoic acid (PubChem CID 90422568) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-methyl-3-phenyl-2-piperazin-1-ylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-methyl-3-phenyl-2-piperazin-1-ylbutanoic acid
PubChem CID90422568
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name4,4,4-trifluoro-2-methyl-3-phenyl-2-piperazin-1-ylbutanoic acid
SMILESCC(C(=O)O)(C(c1ccccc1)C(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H19F3N2O2/c1-14(13(21)22,20-9-7-19-8-10-20)12(15(16,17)18)11-5-3-2-4-6-11/h2-6,12,19H,7-10H2,1H3,(H,21,22)
InChIKeyWWPLVVOCQBUXRB-UHFFFAOYSA-N
XLogP2.08
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-methyl-3-phenyl-2-piperazin-1-ylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-methyl-3-phenyl-2-piperazin-1-ylbutanoic acid (CID 90422568) is 4,4,4-trifluoro-2-methyl-3-phenyl-2-piperazin-1-ylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-methyl-3-phenyl-2-piperazin-1-ylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-methyl-3-phenyl-2-piperazin-1-ylbutanoic acid is CC(C(=O)O)(C(c1ccccc1)C(F)(F)F)N1CCNCC1.
What is the InChIKey of 4,4,4-trifluoro-2-methyl-3-phenyl-2-piperazin-1-ylbutanoic acid?
The InChIKey is WWPLVVOCQBUXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-14(13(21)22,20-9-7-19-8-10-20)12(15(16,17)18)11-5-3-2-4-6-11/h2-6,12,19H,7-10H2,1H3,(H,21,22).
What are the key properties of 4,4,4-trifluoro-2-methyl-3-phenyl-2-piperazin-1-ylbutanoic acid?
4,4,4-trifluoro-2-methyl-3-phenyl-2-piperazin-1-ylbutanoic acid has a molecular weight of 316.32 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-methyl-3-phenyl-2-piperazin-1-ylbutanoic acid is sourced from PubChem (CID 90422568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).