1-[(2-chloro-4-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine

C16H17ClFN3 — CID 3395886

IUPAC1-[(2-chloro-4-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine
SMILESFc1ccc(N2CCN(Cc3ccnc(Cl)c3)CC2)cc1
InChIInChI=1S/C16H17ClFN3/c17-16-11-13(5-6-19-16)12-20-7-9-21(10-8-20)15-3-1-14(18)2-4-15/h1-6,11H,7-10,12H2
InChIKeyOOWWSUAWHLKTMU-UHFFFAOYSA-N
MW305.78 g/mol
LogP3.20
Rot. Bonds3

About 1-[(2-chloro-4-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine

1-[(2-chloro-4-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine (PubChem CID 3395886) has the molecular formula C16H17ClFN3 and a molecular weight of 305.78 g/mol. Its IUPAC name is 1-[(2-chloro-4-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[(2-chloro-4-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine
PubChem CID3395886
Molecular FormulaC16H17ClFN3
Molecular Weight305.78 g/mol
Exact Mass305.11
IUPAC Name1-[(2-chloro-4-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine
SMILESFc1ccc(N2CCN(Cc3ccnc(Cl)c3)CC2)cc1
InChIInChI=1S/C16H17ClFN3/c17-16-11-13(5-6-19-16)12-20-7-9-21(10-8-20)15-3-1-14(18)2-4-15/h1-6,11H,7-10,12H2
InChIKeyOOWWSUAWHLKTMU-UHFFFAOYSA-N
XLogP3.20
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-[(2-chloro-4-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine (CID 3395886) is 1-[(2-chloro-4-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-[(2-chloro-4-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-[(2-chloro-4-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine is Fc1ccc(N2CCN(Cc3ccnc(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[(2-chloro-4-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine?
The InChIKey is OOWWSUAWHLKTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3/c17-16-11-13(5-6-19-16)12-20-7-9-21(10-8-20)15-3-1-14(18)2-4-15/h1-6,11H,7-10,12H2.
What are the key properties of 1-[(2-chloro-4-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine?
1-[(2-chloro-4-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine has a molecular weight of 305.78 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 3395886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).