1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine

C12H16FN3O2 — CID 65460801

IUPAC1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine
SMILESCC1(C)CNCCN1c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O2/c1-12(2)8-14-5-6-15(12)10-4-3-9(13)7-11(10)16(17)18/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyHLULVVMGXDJBLR-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.92
Rot. Bonds2

About 1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine

1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine (PubChem CID 65460801) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine.

Molecular Properties

Compound Name1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine
PubChem CID65460801
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine
SMILESCC1(C)CNCCN1c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O2/c1-12(2)8-14-5-6-15(12)10-4-3-9(13)7-11(10)16(17)18/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyHLULVVMGXDJBLR-UHFFFAOYSA-N
XLogP1.92
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.92
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

2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 65462205
1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine
CID 66101263
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
6-(2,2-dimethylpiperazin-1-yl)-5-nitro-1,3-dihydroindol-2-one
CID 65462407
2,2-dimethyl-1-(4-nitrophenyl)piperazine
CID 65463015
1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone
CID 159833793
1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine
CID 65462208
1-(4-fluoro-2-nitrophenyl)-N,4-dimethylpiperidin-4-amine
CID 115305543
1-(azetidin-3-yl)-4-(4-fluoro-2-nitrophenyl)piperazine
CID 66203741
1-(4-iodo-2-nitrophenyl)-1,4-diazaspiro[5.5]undecane
CID 66082499
6-(2,2-dimethylpiperazin-1-yl)-5-nitroquinoline
CID 65463022
2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine
CID 112649510

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine?
The IUPAC name of 1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine (CID 65460801) is 1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine.
What is the SMILES notation for 1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine?
The canonical SMILES for 1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine is CC1(C)CNCCN1c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine?
The InChIKey is HLULVVMGXDJBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-12(2)8-14-5-6-15(12)10-4-3-9(13)7-11(10)16(17)18/h3-4,7,14H,5-6,8H2,1-2H3.
What are the key properties of 1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine?
1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine has a molecular weight of 253.28 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine is sourced from PubChem (CID 65460801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).