3-tert-butyl-1-(2,3,4-trifluorophenyl)piperazine

C14H19F3N2 — CID 64924586

IUPAC3-tert-butyl-1-(2,3,4-trifluorophenyl)piperazine
SMILESCC(C)(C)C1CN(c2ccc(F)c(F)c2F)CCN1
InChIInChI=1S/C14H19F3N2/c1-14(2,3)11-8-19(7-6-18-11)10-5-4-9(15)12(16)13(10)17/h4-5,11,18H,6-8H2,1-3H3
InChIKeyYDABBIKBJXYKGP-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.93
Rot. Bonds1

About 3-tert-butyl-1-(2,3,4-trifluorophenyl)piperazine

3-tert-butyl-1-(2,3,4-trifluorophenyl)piperazine (PubChem CID 64924586) has the molecular formula C14H19F3N2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3-tert-butyl-1-(2,3,4-trifluorophenyl)piperazine.

Molecular Properties

Compound Name3-tert-butyl-1-(2,3,4-trifluorophenyl)piperazine
PubChem CID64924586
Molecular FormulaC14H19F3N2
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name3-tert-butyl-1-(2,3,4-trifluorophenyl)piperazine
SMILESCC(C)(C)C1CN(c2ccc(F)c(F)c2F)CCN1
InChIInChI=1S/C14H19F3N2/c1-14(2,3)11-8-19(7-6-18-11)10-5-4-9(15)12(16)13(10)17/h4-5,11,18H,6-8H2,1-3H3
InChIKeyYDABBIKBJXYKGP-UHFFFAOYSA-N
XLogP2.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2,3,4-trifluorophenyl)piperazine?
The IUPAC name of 3-tert-butyl-1-(2,3,4-trifluorophenyl)piperazine (CID 64924586) is 3-tert-butyl-1-(2,3,4-trifluorophenyl)piperazine.
What is the SMILES notation for 3-tert-butyl-1-(2,3,4-trifluorophenyl)piperazine?
The canonical SMILES for 3-tert-butyl-1-(2,3,4-trifluorophenyl)piperazine is CC(C)(C)C1CN(c2ccc(F)c(F)c2F)CCN1.
What is the InChIKey of 3-tert-butyl-1-(2,3,4-trifluorophenyl)piperazine?
The InChIKey is YDABBIKBJXYKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2/c1-14(2,3)11-8-19(7-6-18-11)10-5-4-9(15)12(16)13(10)17/h4-5,11,18H,6-8H2,1-3H3.
What are the key properties of 3-tert-butyl-1-(2,3,4-trifluorophenyl)piperazine?
3-tert-butyl-1-(2,3,4-trifluorophenyl)piperazine has a molecular weight of 272.31 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2,3,4-trifluorophenyl)piperazine is sourced from PubChem (CID 64924586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).