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

C18H17ClFN3O3 — CID 52807244

IUPAC(2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClFN3O3/c1-12-10-14(3-5-17(12)23(25)26)21-6-8-22(9-7-21)18(24)15-4-2-13(20)11-16(15)19/h2-5,10-11H,6-9H2,1H3
InChIKeyPNKRBPKTKPUUQY-UHFFFAOYSA-N
MW377.80 g/mol
LogP3.66
Rot. Bonds3

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

(2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 52807244) has the molecular formula C18H17ClFN3O3 and a molecular weight of 377.80 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID52807244
Molecular FormulaC18H17ClFN3O3
Molecular Weight377.80 g/mol
Exact Mass377.09
IUPAC Name(2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClFN3O3/c1-12-10-14(3-5-17(12)23(25)26)21-6-8-22(9-7-21)18(24)15-4-2-13(20)11-16(15)19/h2-5,10-11H,6-9H2,1H3
InChIKeyPNKRBPKTKPUUQY-UHFFFAOYSA-N
XLogP3.66
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 53.66
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

(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
(2-chloro-4-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 100520261
(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-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 1291075
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 51265690
(2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 3849279
[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023526
(2-chloro-4-nitrophenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779419
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 27808563

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone (CID 52807244) is (2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone is Cc1cc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of (2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is PNKRBPKTKPUUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O3/c1-12-10-14(3-5-17(12)23(25)26)21-6-8-22(9-7-21)18(24)15-4-2-13(20)11-16(15)19/h2-5,10-11H,6-9H2,1H3.
What are the key properties of (2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 377.80 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 52807244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).