4-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]aniline

C15H14F4N4 — CID 950538

IUPAC4-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]aniline
SMILESNc1ccc(N2CCN(c3c(F)c(F)nc(F)c3F)CC2)cc1
InChIInChI=1S/C15H14F4N4/c16-11-13(12(17)15(19)21-14(11)18)23-7-5-22(6-8-23)10-3-1-9(20)2-4-10/h1-4H,5-8,20H2
InChIKeyVDXYEUYQWZCVFK-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.55
Rot. Bonds2

About 4-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]aniline

4-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]aniline (PubChem CID 950538) has the molecular formula C15H14F4N4 and a molecular weight of 326.30 g/mol. Its IUPAC name is 4-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name4-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]aniline
PubChem CID950538
Molecular FormulaC15H14F4N4
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Name4-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]aniline
SMILESNc1ccc(N2CCN(c3c(F)c(F)nc(F)c3F)CC2)cc1
InChIInChI=1S/C15H14F4N4/c16-11-13(12(17)15(19)21-14(11)18)23-7-5-22(6-8-23)10-3-1-9(20)2-4-10/h1-4H,5-8,20H2
InChIKeyVDXYEUYQWZCVFK-UHFFFAOYSA-N
XLogP2.55
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]aniline?
The IUPAC name of 4-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]aniline (CID 950538) is 4-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]aniline.
What is the SMILES notation for 4-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]aniline?
The canonical SMILES for 4-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]aniline is Nc1ccc(N2CCN(c3c(F)c(F)nc(F)c3F)CC2)cc1.
What is the InChIKey of 4-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]aniline?
The InChIKey is VDXYEUYQWZCVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N4/c16-11-13(12(17)15(19)21-14(11)18)23-7-5-22(6-8-23)10-3-1-9(20)2-4-10/h1-4H,5-8,20H2.
What are the key properties of 4-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]aniline?
4-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]aniline has a molecular weight of 326.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]aniline is sourced from PubChem (CID 950538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).