1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazine

C17H17ClFN3O2 — CID 2845729

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C17H17ClFN3O2/c18-16-2-1-3-17(19)15(16)12-20-8-10-21(11-9-20)13-4-6-14(7-5-13)22(23)24/h1-7H,8-12H2
InChIKeySXPBRPIUQLOECO-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.71
Rot. Bonds4

About 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazine

1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazine (PubChem CID 2845729) has the molecular formula C17H17ClFN3O2 and a molecular weight of 349.79 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazine
PubChem CID2845729
Molecular FormulaC17H17ClFN3O2
Molecular Weight349.79 g/mol
Exact Mass349.10
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C17H17ClFN3O2/c18-16-2-1-3-17(19)15(16)12-20-8-10-21(11-9-20)13-4-6-14(7-5-13)22(23)24/h1-7H,8-12H2
InChIKeySXPBRPIUQLOECO-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[(2-chloro-6-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazine (CID 2845729) is 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(Cc3c(F)cccc3Cl)CC2)cc1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is SXPBRPIUQLOECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O2/c18-16-2-1-3-17(19)15(16)12-20-8-10-21(11-9-20)13-4-6-14(7-5-13)22(23)24/h1-7H,8-12H2.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazine?
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-nitrophenyl)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-[(2-chloro-6-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 2845729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).