1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine

C11H13FIN3O2 — CID 66086754

IUPAC1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine
SMILESCC1CN(c2cc(F)c(I)cc2[N+](=O)[O-])CCN1
InChIInChI=1S/C11H13FIN3O2/c1-7-6-15(3-2-14-7)10-4-8(12)9(13)5-11(10)16(17)18/h4-5,7,14H,2-3,6H2,1H3
InChIKeyZKYBXJHTHANWRB-UHFFFAOYSA-N
MW365.15 g/mol
LogP2.14
Rot. Bonds2

About 1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine

1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine (PubChem CID 66086754) has the molecular formula C11H13FIN3O2 and a molecular weight of 365.15 g/mol. Its IUPAC name is 1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine.

Molecular Properties

Compound Name1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine
PubChem CID66086754
Molecular FormulaC11H13FIN3O2
Molecular Weight365.15 g/mol
Exact Mass365.00
IUPAC Name1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine
SMILESCC1CN(c2cc(F)c(I)cc2[N+](=O)[O-])CCN1
InChIInChI=1S/C11H13FIN3O2/c1-7-6-15(3-2-14-7)10-4-8(12)9(13)5-11(10)16(17)18/h4-5,7,14H,2-3,6H2,1H3
InChIKeyZKYBXJHTHANWRB-UHFFFAOYSA-N
XLogP2.14
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 52.14
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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Related Compounds

(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
CID 103594274
1-(5-fluoro-4-iodo-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 102959237
1-(5-fluoro-4-iodo-2-nitrophenyl)pyrrolidin-3-ol
CID 66101666
1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid
CID 66086940
1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-amine
CID 66101647
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CID 7070876
(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine
CID 104976022
(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
CID 104977584
(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 7225561
4-(5-fluoro-4-iodo-2-nitrophenyl)morpholine-2-carboxylic acid
CID 66088671
3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
CID 63076044
(3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976205

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine?
The IUPAC name of 1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine (CID 66086754) is 1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine.
What is the SMILES notation for 1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine?
The canonical SMILES for 1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine is CC1CN(c2cc(F)c(I)cc2[N+](=O)[O-])CCN1.
What is the InChIKey of 1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine?
The InChIKey is ZKYBXJHTHANWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FIN3O2/c1-7-6-15(3-2-14-7)10-4-8(12)9(13)5-11(10)16(17)18/h4-5,7,14H,2-3,6H2,1H3.
What are the key properties of 1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine?
1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine has a molecular weight of 365.15 g/mol, XLogP of 2.14, 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)-3-methylpiperazine is sourced from PubChem (CID 66086754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).