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

C17H15ClFN3O3 — CID 1221491

IUPAC(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H15ClFN3O3/c18-12-1-6-16(22(24)25)15(11-12)17(23)21-9-7-20(8-10-21)14-4-2-13(19)3-5-14/h1-6,11H,7-10H2
InChIKeyKWOMXINUTNRANY-UHFFFAOYSA-N
MW363.78 g/mol
LogP3.35
Rot. Bonds3

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

(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 1221491) has the molecular formula C17H15ClFN3O3 and a molecular weight of 363.78 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID1221491
Molecular FormulaC17H15ClFN3O3
Molecular Weight363.78 g/mol
Exact Mass363.08
IUPAC Name(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H15ClFN3O3/c18-12-1-6-16(22(24)25)15(11-12)17(23)21-9-7-20(8-10-21)14-4-2-13(19)3-5-14/h1-6,11H,7-10H2
InChIKeyKWOMXINUTNRANY-UHFFFAOYSA-N
XLogP3.35
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 53.35
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-fluorophenyl)piperazin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 51265690
[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023526
(5-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523
(2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 3849279
(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029906
(5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 9089060
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 27808563
(5-chloro-2-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 61052709
(2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 52807244
(2,5-dichlorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2972663
(5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581677
[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 739922

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 1221491) is (5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone is O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is KWOMXINUTNRANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O3/c18-12-1-6-16(22(24)25)15(11-12)17(23)21-9-7-20(8-10-21)14-4-2-13(19)3-5-14/h1-6,11H,7-10H2.
What are the key properties of (5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 363.78 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1221491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).