(2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone

C17H15F2N3O3 — CID 47041970

IUPAC(2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1F)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H15F2N3O3/c18-12-4-5-15(16(19)10-12)17(23)21-8-6-20(7-9-21)13-2-1-3-14(11-13)22(24)25/h1-5,10-11H,6-9H2
InChIKeyXZCPDSRMHLMVRG-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.84
Rot. Bonds3

About (2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone

(2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 47041970) has the molecular formula C17H15F2N3O3 and a molecular weight of 347.32 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
PubChem CID47041970
Molecular FormulaC17H15F2N3O3
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC Name(2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1F)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H15F2N3O3/c18-12-4-5-15(16(19)10-12)17(23)21-8-6-20(7-9-21)13-2-1-3-14(11-13)22(24)25/h1-5,10-11H,6-9H2
InChIKeyXZCPDSRMHLMVRG-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 3849279
(4-chloro-2-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 8967500
N-(2-fluorophenyl)-2-[2-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]acetamide
CID 55780429
N-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55843459
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 27808563
(5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 47041945
2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
CID 114327555
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
(2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 55881407

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone (CID 47041970) is (2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone is O=C(c1ccc(F)cc1F)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is XZCPDSRMHLMVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O3/c18-12-4-5-15(16(19)10-12)17(23)21-8-6-20(7-9-21)13-2-1-3-14(11-13)22(24)25/h1-5,10-11H,6-9H2.
What are the key properties of (2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
(2,4-difluorophenyl)-[4-(3-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 (2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 47041970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).