4-fluoro-2,6-bis[2-(3-iodo-4-pyridinyl)ethynyl]aniline

C20H10FI2N3 — CID 163633026

IUPAC4-fluoro-2,6-bis[2-(3-iodo-4-pyridinyl)ethynyl]aniline
SMILESNc1c(C#Cc2ccncc2I)cc(F)cc1C#Cc1ccncc1I
InChIInChI=1S/C20H10FI2N3/c21-17-9-15(3-1-13-5-7-25-11-18(13)22)20(24)16(10-17)4-2-14-6-8-26-12-19(14)23/h5-12H,24H2
InChIKeyHXSZUYRYKYVYBS-UHFFFAOYSA-N
MW565.13 g/mol
LogP4.21
Rot. Bonds

About 4-fluoro-2,6-bis[2-(3-iodo-4-pyridinyl)ethynyl]aniline

4-fluoro-2,6-bis[2-(3-iodo-4-pyridinyl)ethynyl]aniline (PubChem CID 163633026) has the molecular formula C20H10FI2N3 and a molecular weight of 565.13 g/mol. Its IUPAC name is 4-fluoro-2,6-bis[2-(3-iodo-4-pyridinyl)ethynyl]aniline.

Molecular Properties

Compound Name4-fluoro-2,6-bis[2-(3-iodo-4-pyridinyl)ethynyl]aniline
PubChem CID163633026
Molecular FormulaC20H10FI2N3
Molecular Weight565.13 g/mol
Exact Mass564.89
IUPAC Name4-fluoro-2,6-bis[2-(3-iodo-4-pyridinyl)ethynyl]aniline
SMILESNc1c(C#Cc2ccncc2I)cc(F)cc1C#Cc1ccncc1I
InChIInChI=1S/C20H10FI2N3/c21-17-9-15(3-1-13-5-7-25-11-18(13)22)20(24)16(10-17)4-2-14-6-8-26-12-19(14)23/h5-12H,24H2
InChIKeyHXSZUYRYKYVYBS-UHFFFAOYSA-N
XLogP4.21
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.13
LogP ≤ 54.21
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-fluoro-2,6-bis[2-(3-iodo-4-pyridinyl)ethynyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Fluoro-phenyl)-4-(4-pyridin-3-yl-but-3-ynyl)-piperazine
CID 10566851
2-Methyl-6-[(5-phenylpyridin-3-yl)ethynyl]pyridine
CID 44392419
1,3-Bis(pyridin-2-ylethynyl)benzene
CID 57328469
3-Fluoro-5-[(6-phenyl-3-pyridinyl)methyl]pyridine
CID 73356735
2-(2-Fluorophenyl)-5-[(5-methyl-3-pyridinyl)methyl]pyridine
CID 137633417
4,4',4''-[(Benzene-1,3,5-triyl)triethyne-2,1-diyl]tripyridine
CID 9999883
1,3-Di(pyridin-4-yl)benzene
CID 10977333
4-(2-Aminophenethyl)pyridine
CID 4714970
4-fluoro-2-methyl-N-(pyridin-4-ylmethyl)aniline
CID 792097
2-(3-(Phenylethynyl)phenyl)pyridin-4-amine
CID 54587764
1,4-Bis(4'-pyridylethynyl)benzene
CID 71527859
2-pyridin-3-yl-N-(pyridin-4-ylmethyl)aniline
CID 122180567

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,6-bis[2-(3-iodo-4-pyridinyl)ethynyl]aniline?
The IUPAC name of 4-fluoro-2,6-bis[2-(3-iodo-4-pyridinyl)ethynyl]aniline (CID 163633026) is 4-fluoro-2,6-bis[2-(3-iodo-4-pyridinyl)ethynyl]aniline.
What is the SMILES notation for 4-fluoro-2,6-bis[2-(3-iodo-4-pyridinyl)ethynyl]aniline?
The canonical SMILES for 4-fluoro-2,6-bis[2-(3-iodo-4-pyridinyl)ethynyl]aniline is Nc1c(C#Cc2ccncc2I)cc(F)cc1C#Cc1ccncc1I.
What is the InChIKey of 4-fluoro-2,6-bis[2-(3-iodo-4-pyridinyl)ethynyl]aniline?
The InChIKey is HXSZUYRYKYVYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10FI2N3/c21-17-9-15(3-1-13-5-7-25-11-18(13)22)20(24)16(10-17)4-2-14-6-8-26-12-19(14)23/h5-12H,24H2.
What are the key properties of 4-fluoro-2,6-bis[2-(3-iodo-4-pyridinyl)ethynyl]aniline?
4-fluoro-2,6-bis[2-(3-iodo-4-pyridinyl)ethynyl]aniline has a molecular weight of 565.13 g/mol, XLogP of 4.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,6-bis[2-(3-iodo-4-pyridinyl)ethynyl]aniline is sourced from PubChem (CID 163633026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).