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

C9H15F3N2O2 — CID 175233017

IUPAC4-[4-(trifluoromethyl)piperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCN(C(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O2/c10-9(11,12)14-6-4-13(5-7-14)3-1-2-8(15)16/h1-7H2,(H,15,16)
InChIKeyJNFOMBPVQWDWHI-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.99
Rot. Bonds4

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

4-[4-(trifluoromethyl)piperazin-1-yl]butanoic acid (PubChem CID 175233017) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)piperazin-1-yl]butanoic acid
PubChem CID175233017
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC Name4-[4-(trifluoromethyl)piperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCN(C(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O2/c10-9(11,12)14-6-4-13(5-7-14)3-1-2-8(15)16/h1-7H2,(H,15,16)
InChIKeyJNFOMBPVQWDWHI-UHFFFAOYSA-N
XLogP0.99
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-(trifluoromethyl)piperazin-1-yl]butanoic acid (CID 175233017) is 4-[4-(trifluoromethyl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-(trifluoromethyl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-(trifluoromethyl)piperazin-1-yl]butanoic acid is O=C(O)CCCN1CCN(C(F)(F)F)CC1.
What is the InChIKey of 4-[4-(trifluoromethyl)piperazin-1-yl]butanoic acid?
The InChIKey is JNFOMBPVQWDWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2/c10-9(11,12)14-6-4-13(5-7-14)3-1-2-8(15)16/h1-7H2,(H,15,16).
What are the key properties of 4-[4-(trifluoromethyl)piperazin-1-yl]butanoic acid?
4-[4-(trifluoromethyl)piperazin-1-yl]butanoic acid has a molecular weight of 240.22 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 175233017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).