4-fluoro-5-iodo-2-(4-methylpiperazin-1-yl)aniline

C11H15FIN3 — CID 66099454

IUPAC4-fluoro-5-iodo-2-(4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2cc(F)c(I)cc2N)CC1
InChIInChI=1S/C11H15FIN3/c1-15-2-4-16(5-3-15)11-6-8(12)9(13)7-10(11)14/h6-7H,2-5,14H2,1H3
InChIKeyDUPPPLYWPRLVSM-UHFFFAOYSA-N
MW335.16 g/mol
LogP1.76
Rot. Bonds1

About 4-fluoro-5-iodo-2-(4-methylpiperazin-1-yl)aniline

4-fluoro-5-iodo-2-(4-methylpiperazin-1-yl)aniline (PubChem CID 66099454) has the molecular formula C11H15FIN3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 4-fluoro-5-iodo-2-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name4-fluoro-5-iodo-2-(4-methylpiperazin-1-yl)aniline
PubChem CID66099454
Molecular FormulaC11H15FIN3
Molecular Weight335.16 g/mol
Exact Mass335.03
IUPAC Name4-fluoro-5-iodo-2-(4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2cc(F)c(I)cc2N)CC1
InChIInChI=1S/C11H15FIN3/c1-15-2-4-16(5-3-15)11-6-8(12)9(13)7-10(11)14/h6-7H,2-5,14H2,1H3
InChIKeyDUPPPLYWPRLVSM-UHFFFAOYSA-N
XLogP1.76
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 51.76
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 4-fluoro-5-iodo-2-(4-methylpiperazin-1-yl)aniline?
The IUPAC name of 4-fluoro-5-iodo-2-(4-methylpiperazin-1-yl)aniline (CID 66099454) is 4-fluoro-5-iodo-2-(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for 4-fluoro-5-iodo-2-(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for 4-fluoro-5-iodo-2-(4-methylpiperazin-1-yl)aniline is CN1CCN(c2cc(F)c(I)cc2N)CC1.
What is the InChIKey of 4-fluoro-5-iodo-2-(4-methylpiperazin-1-yl)aniline?
The InChIKey is DUPPPLYWPRLVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FIN3/c1-15-2-4-16(5-3-15)11-6-8(12)9(13)7-10(11)14/h6-7H,2-5,14H2,1H3.
What are the key properties of 4-fluoro-5-iodo-2-(4-methylpiperazin-1-yl)aniline?
4-fluoro-5-iodo-2-(4-methylpiperazin-1-yl)aniline has a molecular weight of 335.16 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-iodo-2-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 66099454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).