1-[4-(chloromethyl)-3-pyridinyl]-4-(4-fluorophenyl)piperazine

C16H17ClFN3 — CID 105067256

IUPAC1-[4-(chloromethyl)-3-pyridinyl]-4-(4-fluorophenyl)piperazine
SMILESFc1ccc(N2CCN(c3cnccc3CCl)CC2)cc1
InChIInChI=1S/C16H17ClFN3/c17-11-13-5-6-19-12-16(13)21-9-7-20(8-10-21)15-3-1-14(18)2-4-15/h1-6,12H,7-11H2
InChIKeyHCKQQMCOLIOOAU-UHFFFAOYSA-N
MW305.78 g/mol
LogP3.29
Rot. Bonds3

About 1-[4-(chloromethyl)-3-pyridinyl]-4-(4-fluorophenyl)piperazine

1-[4-(chloromethyl)-3-pyridinyl]-4-(4-fluorophenyl)piperazine (PubChem CID 105067256) has the molecular formula C16H17ClFN3 and a molecular weight of 305.78 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-3-pyridinyl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-3-pyridinyl]-4-(4-fluorophenyl)piperazine
PubChem CID105067256
Molecular FormulaC16H17ClFN3
Molecular Weight305.78 g/mol
Exact Mass305.11
IUPAC Name1-[4-(chloromethyl)-3-pyridinyl]-4-(4-fluorophenyl)piperazine
SMILESFc1ccc(N2CCN(c3cnccc3CCl)CC2)cc1
InChIInChI=1S/C16H17ClFN3/c17-11-13-5-6-19-12-16(13)21-9-7-20(8-10-21)15-3-1-14(18)2-4-15/h1-6,12H,7-11H2
InChIKeyHCKQQMCOLIOOAU-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(chloromethyl)-3-pyridinyl]-4-(4-fluorophenyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine
CID 105067248
2-[4-[4-(chloromethyl)-3-pyridinyl]piperazin-1-yl]-1,3-thiazole
CID 105067252
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 110697261
2-(2-chloroethyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-oxadiazole
CID 106959086
(4aR,8aR)-1-[4-(chloromethyl)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727745
5-bromo-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine
CID 66342373
1-(4-fluorophenyl)-4-sulfanylpiperazine
CID 123797629
4-(chloromethyl)-3-(2,3-dimethylpiperidin-1-yl)pyridine
CID 105067424
[3-(4-benzylpiperazin-1-yl)-4-pyridinyl]methanol
CID 105066656
4-(chloromethyl)-3-(4-methylpyrazol-1-yl)pyridine
CID 105067553
4-(chloromethyl)-3-(4-chloropyrazol-1-yl)pyridine
CID 105067554
8-[4-(4-fluorophenyl)piperazin-1-yl]-1,6-naphthyridine-2-carboxamide
CID 58495788

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-3-pyridinyl]-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-[4-(chloromethyl)-3-pyridinyl]-4-(4-fluorophenyl)piperazine (CID 105067256) is 1-[4-(chloromethyl)-3-pyridinyl]-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-[4-(chloromethyl)-3-pyridinyl]-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-[4-(chloromethyl)-3-pyridinyl]-4-(4-fluorophenyl)piperazine is Fc1ccc(N2CCN(c3cnccc3CCl)CC2)cc1.
What is the InChIKey of 1-[4-(chloromethyl)-3-pyridinyl]-4-(4-fluorophenyl)piperazine?
The InChIKey is HCKQQMCOLIOOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3/c17-11-13-5-6-19-12-16(13)21-9-7-20(8-10-21)15-3-1-14(18)2-4-15/h1-6,12H,7-11H2.
What are the key properties of 1-[4-(chloromethyl)-3-pyridinyl]-4-(4-fluorophenyl)piperazine?
1-[4-(chloromethyl)-3-pyridinyl]-4-(4-fluorophenyl)piperazine has a molecular weight of 305.78 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-3-pyridinyl]-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 105067256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).