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

C17H14BrClFN3O3 — CID 27808762

IUPAC(2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Br)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H14BrClFN3O3/c18-14-10-12(20)2-3-13(14)17(24)22-7-5-21(6-8-22)15-4-1-11(19)9-16(15)23(25)26/h1-4,9-10H,5-8H2
InChIKeyPOGMVZARAUWPDI-UHFFFAOYSA-N
MW442.67 g/mol
LogP4.11
Rot. Bonds3

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

(2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 27808762) has the molecular formula C17H14BrClFN3O3 and a molecular weight of 442.67 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID27808762
Molecular FormulaC17H14BrClFN3O3
Molecular Weight442.67 g/mol
Exact Mass440.99
IUPAC Name(2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Br)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H14BrClFN3O3/c18-14-10-12(20)2-3-13(14)17(24)22-7-5-21(6-8-22)15-4-1-11(19)9-16(15)23(25)26/h1-4,9-10H,5-8H2
InChIKeyPOGMVZARAUWPDI-UHFFFAOYSA-N
XLogP4.11
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.67
LogP ≤ 54.11
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-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 27808563
(2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2896488
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone
CID 17110314
(4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2914398
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 1221491
(2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 133360595
4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 22829875
[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 33188308
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808527
(4-chloro-2-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1345074

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone (CID 27808762) is (2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone is O=C(c1ccc(F)cc1Br)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is POGMVZARAUWPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClFN3O3/c18-14-10-12(20)2-3-13(14)17(24)22-7-5-21(6-8-22)15-4-1-11(19)9-16(15)23(25)26/h1-4,9-10H,5-8H2.
What are the key properties of (2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
(2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 442.67 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 27808762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).