1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine

C18H20FN3O3 — CID 133348181

IUPAC1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine
SMILESCOc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3C)CC2)cc1F
InChIInChI=1S/C18H20FN3O3/c1-13-11-15(22(23)24)3-5-17(13)21-9-7-20(8-10-21)14-4-6-18(25-2)16(19)12-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeyNKTPISJNNBWEMX-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.38
Rot. Bonds4

About 1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine

1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine (PubChem CID 133348181) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine
PubChem CID133348181
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine
SMILESCOc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3C)CC2)cc1F
InChIInChI=1S/C18H20FN3O3/c1-13-11-15(22(23)24)3-5-17(13)21-9-7-20(8-10-21)14-4-6-18(25-2)16(19)12-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeyNKTPISJNNBWEMX-UHFFFAOYSA-N
XLogP3.38
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', '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

1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine
CID 133348234
1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine
CID 133348240
1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
CID 70571438
(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2964854
1-(2-fluoro-4-nitrophenyl)-4-[(2R)-1-methoxypropan-2-yl]piperazine
CID 95152202
1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine
CID 19032451
1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269
4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid
CID 90110418
2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 133348150
4-(3,5-dimethoxyphenyl)-1-(2-methyl-4-nitrophenyl)piperidin-4-ol
CID 133362602
1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile
CID 170951709
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine (CID 133348181) is 1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine is COc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3C)CC2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine?
The InChIKey is NKTPISJNNBWEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-13-11-15(22(23)24)3-5-17(13)21-9-7-20(8-10-21)14-4-6-18(25-2)16(19)12-14/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine?
1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine has a molecular weight of 345.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine is sourced from PubChem (CID 133348181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).