(2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone

C18H16ClF2N3O4 — CID 133360595

IUPAC(2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1cc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C18H16ClF2N3O4/c1-28-17-10-15(16(24(26)27)9-14(17)21)22-4-6-23(7-5-22)18(25)12-3-2-11(20)8-13(12)19/h2-3,8-10H,4-7H2,1H3
InChIKeyBRROWJOFYNMHRW-UHFFFAOYSA-N
MW411.79 g/mol
LogP3.50
Rot. Bonds4

About (2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone

(2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 133360595) has the molecular formula C18H16ClF2N3O4 and a molecular weight of 411.79 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID133360595
Molecular FormulaC18H16ClF2N3O4
Molecular Weight411.79 g/mol
Exact Mass411.08
IUPAC Name(2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1cc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C18H16ClF2N3O4/c1-28-17-10-15(16(24(26)27)9-14(17)21)22-4-6-23(7-5-22)18(25)12-3-2-11(20)8-13(12)19/h2-3,8-10H,4-7H2,1H3
InChIKeyBRROWJOFYNMHRW-UHFFFAOYSA-N
XLogP3.50
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.79
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone
CID 133360093
(2,5-dimethylfuran-3-yl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 133360170
(3-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone
CID 133360121
1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133373587
(2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone
CID 171513519
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 27808563
(2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 52807244
[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 71970970
(2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808762
(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1312765
(4-chlorophenyl)-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]methanone
CID 133360025
1-(4-fluoro-5-methoxy-2-nitrophenyl)-4-pyridin-4-ylpiperazine
CID 75426080

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone (CID 133360595) is (2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone is COc1cc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is BRROWJOFYNMHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N3O4/c1-28-17-10-15(16(24(26)27)9-14(17)21)22-4-6-23(7-5-22)18(25)12-3-2-11(20)8-13(12)19/h2-3,8-10H,4-7H2,1H3.
What are the key properties of (2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 411.79 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 133360595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).