1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine

C15H16FN3O2S — CID 78805462

IUPAC1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
SMILESO=[N+]([O-])c1cc(F)ccc1N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C15H16FN3O2S/c16-12-3-4-14(15(10-12)19(20)21)18-7-5-17(6-8-18)11-13-2-1-9-22-13/h1-4,9-10H,5-8,11H2
InChIKeyCMWVXLNQGGWSGE-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.12
Rot. Bonds4

About 1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine

1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine (PubChem CID 78805462) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
PubChem CID78805462
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
SMILESO=[N+]([O-])c1cc(F)ccc1N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C15H16FN3O2S/c16-12-3-4-14(15(10-12)19(20)21)18-7-5-17(6-8-18)11-13-2-1-9-22-13/h1-4,9-10H,5-8,11H2
InChIKeyCMWVXLNQGGWSGE-UHFFFAOYSA-N
XLogP3.12
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.12
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

1-(4-bromo-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 55378027
1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 30645578
4-(4-fluoro-2-nitrophenyl)thiomorpholine
CID 52679103
3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 2915650
1-(4-fluoro-2-nitrophenyl)-4-(2-phenoxyethyl)piperazine
CID 18190430
1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine
CID 9186905
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476537
1-[(2-bromo-4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazine
CID 55502518
2-[4-(4-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 134060097
1-(azetidin-3-yl)-4-(4-fluoro-2-nitrophenyl)piperazine
CID 66203741
2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline
CID 19627017

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine?
The IUPAC name of 1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine (CID 78805462) is 1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine.
What is the SMILES notation for 1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine?
The canonical SMILES for 1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine is O=[N+]([O-])c1cc(F)ccc1N1CCN(Cc2cccs2)CC1.
What is the InChIKey of 1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine?
The InChIKey is CMWVXLNQGGWSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c16-12-3-4-14(15(10-12)19(20)21)18-7-5-17(6-8-18)11-13-2-1-9-22-13/h1-4,9-10H,5-8,11H2.
What are the key properties of 1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine?
1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine has a molecular weight of 321.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine is sourced from PubChem (CID 78805462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).