2-fluoro-2-methyl-1-(5-nitrothiophen-2-yl)-4-phenylpiperazine

C15H16FN3O2S — CID 141080979

IUPAC2-fluoro-2-methyl-1-(5-nitrothiophen-2-yl)-4-phenylpiperazine
SMILESCC1(F)CN(c2ccccc2)CCN1c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H16FN3O2S/c1-15(16)11-17(12-5-3-2-4-6-12)9-10-18(15)13-7-8-14(22-13)19(20)21/h2-8H,9-11H2,1H3
InChIKeyQYRYZUMOUGFQME-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.67
Rot. Bonds3

About 2-fluoro-2-methyl-1-(5-nitrothiophen-2-yl)-4-phenylpiperazine

2-fluoro-2-methyl-1-(5-nitrothiophen-2-yl)-4-phenylpiperazine (PubChem CID 141080979) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-fluoro-2-methyl-1-(5-nitrothiophen-2-yl)-4-phenylpiperazine.

Molecular Properties

Compound Name2-fluoro-2-methyl-1-(5-nitrothiophen-2-yl)-4-phenylpiperazine
PubChem CID141080979
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name2-fluoro-2-methyl-1-(5-nitrothiophen-2-yl)-4-phenylpiperazine
SMILESCC1(F)CN(c2ccccc2)CCN1c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H16FN3O2S/c1-15(16)11-17(12-5-3-2-4-6-12)9-10-18(15)13-7-8-14(22-13)19(20)21/h2-8H,9-11H2,1H3
InChIKeyQYRYZUMOUGFQME-UHFFFAOYSA-N
XLogP3.67
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-methyl-1-(5-nitrothiophen-2-yl)-4-phenylpiperazine?
The IUPAC name of 2-fluoro-2-methyl-1-(5-nitrothiophen-2-yl)-4-phenylpiperazine (CID 141080979) is 2-fluoro-2-methyl-1-(5-nitrothiophen-2-yl)-4-phenylpiperazine.
What is the SMILES notation for 2-fluoro-2-methyl-1-(5-nitrothiophen-2-yl)-4-phenylpiperazine?
The canonical SMILES for 2-fluoro-2-methyl-1-(5-nitrothiophen-2-yl)-4-phenylpiperazine is CC1(F)CN(c2ccccc2)CCN1c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 2-fluoro-2-methyl-1-(5-nitrothiophen-2-yl)-4-phenylpiperazine?
The InChIKey is QYRYZUMOUGFQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c1-15(16)11-17(12-5-3-2-4-6-12)9-10-18(15)13-7-8-14(22-13)19(20)21/h2-8H,9-11H2,1H3.
What are the key properties of 2-fluoro-2-methyl-1-(5-nitrothiophen-2-yl)-4-phenylpiperazine?
2-fluoro-2-methyl-1-(5-nitrothiophen-2-yl)-4-phenylpiperazine has a molecular weight of 321.38 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-methyl-1-(5-nitrothiophen-2-yl)-4-phenylpiperazine is sourced from PubChem (CID 141080979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).