(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C17H15F2N3O3 — CID 9160956

IUPAC(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(F)cc(F)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H15F2N3O3/c18-13-9-12(10-14(19)11-13)17(23)21-7-5-20(6-8-21)15-1-3-16(4-2-15)22(24)25/h1-4,9-11H,5-8H2
InChIKeyJAVFZAZXBZVHFF-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.84
Rot. Bonds3

About (3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 9160956) has the molecular formula C17H15F2N3O3 and a molecular weight of 347.32 g/mol. Its IUPAC name is (3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID9160956
Molecular FormulaC17H15F2N3O3
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC Name(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(F)cc(F)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H15F2N3O3/c18-13-9-12(10-14(19)11-13)17(23)21-7-5-20(6-8-21)15-1-3-16(4-2-15)22(24)25/h1-4,9-11H,5-8H2
InChIKeyJAVFZAZXBZVHFF-UHFFFAOYSA-N
XLogP2.84
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.84
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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Related Compounds

(3,5-dichlorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2970834
[4-(4-fluorophenoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 16568601
(3,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 4806675
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
(2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 3849279
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
(3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46374537
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid
CID 4740905
[4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone
CID 69036270
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 9160956) is (3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is JAVFZAZXBZVHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O3/c18-13-9-12(10-14(19)11-13)17(23)21-7-5-20(6-8-21)15-1-3-16(4-2-15)22(24)25/h1-4,9-11H,5-8H2.
What are the key properties of (3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 347.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9160956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).