4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoic acid

C15H19F3N2O2 — CID 22337280

IUPAC4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H19F3N2O2/c16-15(17,18)12-3-1-4-13(11-12)20-9-7-19(8-10-20)6-2-5-14(21)22/h1,3-4,11H,2,5-10H2,(H,21,22)
InChIKeyKAGUYBPATATYOM-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.69
Rot. Bonds5

About 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoic acid

4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoic acid (PubChem CID 22337280) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoic acid
PubChem CID22337280
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H19F3N2O2/c16-15(17,18)12-3-1-4-13(11-12)20-9-7-19(8-10-20)6-2-5-14(21)22/h1,3-4,11H,2,5-10H2,(H,21,22)
InChIKeyKAGUYBPATATYOM-UHFFFAOYSA-N
XLogP2.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoic acid (CID 22337280) is 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoic acid is O=C(O)CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoic acid?
The InChIKey is KAGUYBPATATYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c16-15(17,18)12-3-1-4-13(11-12)20-9-7-19(8-10-20)6-2-5-14(21)22/h1,3-4,11H,2,5-10H2,(H,21,22).
What are the key properties of 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoic acid?
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoic acid has a molecular weight of 316.32 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 22337280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).