2-(4-ethylpiperazin-1-yl)-4-fluoro-5-iodoaniline

C12H17FIN3 — CID 66101614

IUPAC2-(4-ethylpiperazin-1-yl)-4-fluoro-5-iodoaniline
SMILESCCN1CCN(c2cc(F)c(I)cc2N)CC1
InChIInChI=1S/C12H17FIN3/c1-2-16-3-5-17(6-4-16)12-7-9(13)10(14)8-11(12)15/h7-8H,2-6,15H2,1H3
InChIKeyAGSMFYFTAAKMFS-UHFFFAOYSA-N
MW349.19 g/mol
LogP2.15
Rot. Bonds2

About 2-(4-ethylpiperazin-1-yl)-4-fluoro-5-iodoaniline

2-(4-ethylpiperazin-1-yl)-4-fluoro-5-iodoaniline (PubChem CID 66101614) has the molecular formula C12H17FIN3 and a molecular weight of 349.19 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-4-fluoro-5-iodoaniline.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-4-fluoro-5-iodoaniline
PubChem CID66101614
Molecular FormulaC12H17FIN3
Molecular Weight349.19 g/mol
Exact Mass349.05
IUPAC Name2-(4-ethylpiperazin-1-yl)-4-fluoro-5-iodoaniline
SMILESCCN1CCN(c2cc(F)c(I)cc2N)CC1
InChIInChI=1S/C12H17FIN3/c1-2-16-3-5-17(6-4-16)12-7-9(13)10(14)8-11(12)15/h7-8H,2-6,15H2,1H3
InChIKeyAGSMFYFTAAKMFS-UHFFFAOYSA-N
XLogP2.15
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-4-fluoro-5-iodoaniline?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-4-fluoro-5-iodoaniline (CID 66101614) is 2-(4-ethylpiperazin-1-yl)-4-fluoro-5-iodoaniline.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-4-fluoro-5-iodoaniline?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-4-fluoro-5-iodoaniline is CCN1CCN(c2cc(F)c(I)cc2N)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-4-fluoro-5-iodoaniline?
The InChIKey is AGSMFYFTAAKMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FIN3/c1-2-16-3-5-17(6-4-16)12-7-9(13)10(14)8-11(12)15/h7-8H,2-6,15H2,1H3.
What are the key properties of 2-(4-ethylpiperazin-1-yl)-4-fluoro-5-iodoaniline?
2-(4-ethylpiperazin-1-yl)-4-fluoro-5-iodoaniline has a molecular weight of 349.19 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-4-fluoro-5-iodoaniline is sourced from PubChem (CID 66101614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).