1-[(4-chloro-3-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine

C17H17ClFN3O2 — CID 2838210

IUPAC1-[(4-chloro-3-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine
SMILESO=[N+]([O-])c1cc(CN2CCN(c3ccccc3F)CC2)ccc1Cl
InChIInChI=1S/C17H17ClFN3O2/c18-14-6-5-13(11-17(14)22(23)24)12-20-7-9-21(10-8-20)16-4-2-1-3-15(16)19/h1-6,11H,7-10,12H2
InChIKeyQKIHXFAOPBAOIX-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.71
Rot. Bonds4

About 1-[(4-chloro-3-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine

1-[(4-chloro-3-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine (PubChem CID 2838210) has the molecular formula C17H17ClFN3O2 and a molecular weight of 349.79 g/mol. Its IUPAC name is 1-[(4-chloro-3-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[(4-chloro-3-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine
PubChem CID2838210
Molecular FormulaC17H17ClFN3O2
Molecular Weight349.79 g/mol
Exact Mass349.10
IUPAC Name1-[(4-chloro-3-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine
SMILESO=[N+]([O-])c1cc(CN2CCN(c3ccccc3F)CC2)ccc1Cl
InChIInChI=1S/C17H17ClFN3O2/c18-14-6-5-13(11-17(14)22(23)24)12-20-7-9-21(10-8-20)16-4-2-1-3-15(16)19/h1-6,11H,7-10,12H2
InChIKeyQKIHXFAOPBAOIX-UHFFFAOYSA-N
XLogP3.71
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine?
The IUPAC name of 1-[(4-chloro-3-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine (CID 2838210) is 1-[(4-chloro-3-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine.
What is the SMILES notation for 1-[(4-chloro-3-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine?
The canonical SMILES for 1-[(4-chloro-3-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine is O=[N+]([O-])c1cc(CN2CCN(c3ccccc3F)CC2)ccc1Cl.
What is the InChIKey of 1-[(4-chloro-3-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine?
The InChIKey is QKIHXFAOPBAOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O2/c18-14-6-5-13(11-17(14)22(23)24)12-20-7-9-21(10-8-20)16-4-2-1-3-15(16)19/h1-6,11H,7-10,12H2.
What are the key properties of 1-[(4-chloro-3-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine?
1-[(4-chloro-3-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine has a molecular weight of 349.79 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine is sourced from PubChem (CID 2838210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).