(4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone

C17H15BrFN3O3 — CID 2914398

IUPAC(4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H15BrFN3O3/c18-13-3-1-12(2-4-13)17(23)21-9-7-20(8-10-21)15-6-5-14(19)11-16(15)22(24)25/h1-6,11H,7-10H2
InChIKeyFESBEVKBQDROGD-UHFFFAOYSA-N
MW408.23 g/mol
LogP3.46
Rot. Bonds3

About (4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone

(4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2914398) has the molecular formula C17H15BrFN3O3 and a molecular weight of 408.23 g/mol. Its IUPAC name is (4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2914398
Molecular FormulaC17H15BrFN3O3
Molecular Weight408.23 g/mol
Exact Mass407.03
IUPAC Name(4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H15BrFN3O3/c18-13-3-1-12(2-4-13)17(23)21-9-7-20(8-10-21)15-6-5-14(19)11-16(15)22(24)25/h1-6,11H,7-10H2
InChIKeyFESBEVKBQDROGD-UHFFFAOYSA-N
XLogP3.46
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 53.46
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

(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
(2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808762
(4-bromophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2887650
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone
CID 159833793
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 27808563
(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221
(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478607
[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
CID 156648822
[4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 36724266

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone (CID 2914398) is (4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone is O=C(c1ccc(Br)cc1)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is FESBEVKBQDROGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O3/c18-13-3-1-12(2-4-13)17(23)21-9-7-20(8-10-21)15-6-5-14(19)11-16(15)22(24)25/h1-6,11H,7-10H2.
What are the key properties of (4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone?
(4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 408.23 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2914398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).