1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine

C18H20FN3O3 — CID 87012524

IUPAC1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(c3ccccc3F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20FN3O3/c1-25-18-7-6-14(12-17(18)22(23)24)13-20-8-10-21(11-9-20)16-5-3-2-4-15(16)19/h2-7,12H,8-11,13H2,1H3
InChIKeyGSSSRYOGKGVSRP-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.06
Rot. Bonds5

About 1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine

1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine (PubChem CID 87012524) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine
PubChem CID87012524
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(c3ccccc3F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20FN3O3/c1-25-18-7-6-14(12-17(18)22(23)24)13-20-8-10-21(11-9-20)16-5-3-2-4-15(16)19/h2-7,12H,8-11,13H2,1H3
InChIKeyGSSSRYOGKGVSRP-UHFFFAOYSA-N
XLogP3.06
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.06
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

4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-nitrophenol
CID 2845238
1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3868449
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6975714
(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1312765
[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol
CID 87013412
1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 54378771
1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine
CID 46809767
N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 119927956
N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine
CID 119926501
1-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 792533

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine (CID 87012524) is 1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine is COc1ccc(CN2CCN(c3ccccc3F)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine?
The InChIKey is GSSSRYOGKGVSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-25-18-7-6-14(12-17(18)22(23)24)13-20-8-10-21(11-9-20)16-5-3-2-4-15(16)19/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine?
1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine has a molecular weight of 345.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 87012524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).