1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine

C12H15FIN3O2 — CID 66101263

IUPAC1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine
SMILESCC1(C)CNCCN1c1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FIN3O2/c1-12(2)7-15-3-4-16(12)10-5-8(13)9(14)6-11(10)17(18)19/h5-6,15H,3-4,7H2,1-2H3
InChIKeyMANDBZDVAGBKLL-UHFFFAOYSA-N
MW379.17 g/mol
LogP2.53
Rot. Bonds2

About 1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine

1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine (PubChem CID 66101263) has the molecular formula C12H15FIN3O2 and a molecular weight of 379.17 g/mol. Its IUPAC name is 1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine.

Molecular Properties

Compound Name1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine
PubChem CID66101263
Molecular FormulaC12H15FIN3O2
Molecular Weight379.17 g/mol
Exact Mass379.02
IUPAC Name1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine
SMILESCC1(C)CNCCN1c1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FIN3O2/c1-12(2)7-15-3-4-16(12)10-5-8(13)9(14)6-11(10)17(18)19/h5-6,15H,3-4,7H2,1-2H3
InChIKeyMANDBZDVAGBKLL-UHFFFAOYSA-N
XLogP2.53
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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 1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine?
The IUPAC name of 1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine (CID 66101263) is 1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine.
What is the SMILES notation for 1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine?
The canonical SMILES for 1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine is CC1(C)CNCCN1c1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine?
The InChIKey is MANDBZDVAGBKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FIN3O2/c1-12(2)7-15-3-4-16(12)10-5-8(13)9(14)6-11(10)17(18)19/h5-6,15H,3-4,7H2,1-2H3.
What are the key properties of 1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine?
1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine has a molecular weight of 379.17 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine is sourced from PubChem (CID 66101263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).