(4-chloro-3-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C17H15ClFN3O3 — CID 1334619

IUPAC(4-chloro-3-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H15ClFN3O3/c18-13-6-5-12(11-16(13)22(24)25)17(23)21-9-7-20(8-10-21)15-4-2-1-3-14(15)19/h1-6,11H,7-10H2
InChIKeyLSPJXCGEFJDMHA-UHFFFAOYSA-N
MW363.78 g/mol
LogP3.35
Rot. Bonds3

About (4-chloro-3-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

(4-chloro-3-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 1334619) has the molecular formula C17H15ClFN3O3 and a molecular weight of 363.78 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID1334619
Molecular FormulaC17H15ClFN3O3
Molecular Weight363.78 g/mol
Exact Mass363.08
IUPAC Name(4-chloro-3-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H15ClFN3O3/c18-13-6-5-12(11-16(13)22(24)25)17(23)21-9-7-20(8-10-21)15-4-2-1-3-14(15)19/h1-6,11H,7-10H2
InChIKeyLSPJXCGEFJDMHA-UHFFFAOYSA-N
XLogP3.35
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 53.35
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 (4-chloro-3-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 1334619) is (4-chloro-3-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is LSPJXCGEFJDMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O3/c18-13-6-5-12(11-16(13)22(24)25)17(23)21-9-7-20(8-10-21)15-4-2-1-3-14(15)19/h1-6,11H,7-10H2.
What are the key properties of (4-chloro-3-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
(4-chloro-3-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 363.78 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1334619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).