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

C18H19ClFN3O3 — CID 120737093

IUPAC[2-(3-fluorophenyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCNCC2c2cccc(F)c2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C18H18FN3O3.ClH/c1-12-5-6-14(10-16(12)22(24)25)18(23)21-8-7-20-11-17(21)13-3-2-4-15(19)9-13;/h2-6,9-10,17,20H,7-8,11H2,1H3;1H
InChIKeyQESYHLJCNYJFAG-UHFFFAOYSA-N
MW379.82 g/mol
LogP3.25
Rot. Bonds3

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

[2-(3-fluorophenyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride (PubChem CID 120737093) has the molecular formula C18H19ClFN3O3 and a molecular weight of 379.82 g/mol. Its IUPAC name is [2-(3-fluorophenyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(3-fluorophenyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
PubChem CID120737093
Molecular FormulaC18H19ClFN3O3
Molecular Weight379.82 g/mol
Exact Mass379.11
IUPAC Name[2-(3-fluorophenyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCNCC2c2cccc(F)c2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C18H18FN3O3.ClH/c1-12-5-6-14(10-16(12)22(24)25)18(23)21-8-7-20-11-17(21)13-3-2-4-15(19)9-13;/h2-6,9-10,17,20H,7-8,11H2,1H3;1H
InChIKeyQESYHLJCNYJFAG-UHFFFAOYSA-N
XLogP3.25
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 53.25
H-Bond Donors ≤ 51
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

(3,4-dimethylphenyl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120737461
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone;hydrochloride
CID 120737441
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 120737442
N-[5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methylphenyl]methanesulfonamide
CID 120737706
1-[4-[2-(3-fluorophenyl)piperazine-1-carbonyl]phenyl]propan-1-one;hydrochloride
CID 120736893
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 120737064
5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride
CID 120738086
[2-(3-fluorophenyl)piperazin-1-yl]-(3-methylthiophen-2-yl)methanone;hydrochloride
CID 120736765
2,3-dihydro-1H-inden-5-yl-[2-(3-fluorophenyl)piperazin-1-yl]methanone
CID 120737068
3-[2-(3-fluorophenyl)piperazine-1-carbonyl]-N,N-dimethylbenzamide
CID 120737949
(3-fluorophenyl)-[(2R)-2-phenylpiperazin-1-yl]methanone
CID 94997806
N,N-diethyl-4-[2-(3-fluorophenyl)piperazine-1-carbonyl]benzamide;hydrochloride
CID 120736229

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [2-(3-fluorophenyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride (CID 120737093) is [2-(3-fluorophenyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(3-fluorophenyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [2-(3-fluorophenyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride is Cc1ccc(C(=O)N2CCNCC2c2cccc(F)c2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of [2-(3-fluorophenyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride?
The InChIKey is QESYHLJCNYJFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3.ClH/c1-12-5-6-14(10-16(12)22(24)25)18(23)21-8-7-20-11-17(21)13-3-2-4-15(19)9-13;/h2-6,9-10,17,20H,7-8,11H2,1H3;1H.
What are the key properties of [2-(3-fluorophenyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride?
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride has a molecular weight of 379.82 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 120737093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).