2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(triazol-1-yl)aniline

C15H10F3IN4 — CID 141030560

IUPAC2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(triazol-1-yl)aniline
SMILESCc1cc(I)ccc1Nc1c(-n2ccnn2)cc(F)c(F)c1F
InChIInChI=1S/C15H10F3IN4/c1-8-6-9(19)2-3-11(8)21-15-12(23-5-4-20-22-23)7-10(16)13(17)14(15)18/h2-7,21H,1H3
InChIKeyAZJDGFMSFUAULQ-UHFFFAOYSA-N
MW430.17 g/mol
LogP4.34
Rot. Bonds3

About 2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(triazol-1-yl)aniline

2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(triazol-1-yl)aniline (PubChem CID 141030560) has the molecular formula C15H10F3IN4 and a molecular weight of 430.17 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(triazol-1-yl)aniline.

Molecular Properties

Compound Name2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(triazol-1-yl)aniline
PubChem CID141030560
Molecular FormulaC15H10F3IN4
Molecular Weight430.17 g/mol
Exact Mass429.99
IUPAC Name2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(triazol-1-yl)aniline
SMILESCc1cc(I)ccc1Nc1c(-n2ccnn2)cc(F)c(F)c1F
InChIInChI=1S/C15H10F3IN4/c1-8-6-9(19)2-3-11(8)21-15-12(23-5-4-20-22-23)7-10(16)13(17)14(15)18/h2-7,21H,1H3
InChIKeyAZJDGFMSFUAULQ-UHFFFAOYSA-N
XLogP4.34
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.17
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(triazol-1-yl)aniline?
The IUPAC name of 2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(triazol-1-yl)aniline (CID 141030560) is 2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(triazol-1-yl)aniline.
What is the SMILES notation for 2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(triazol-1-yl)aniline?
The canonical SMILES for 2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(triazol-1-yl)aniline is Cc1cc(I)ccc1Nc1c(-n2ccnn2)cc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(triazol-1-yl)aniline?
The InChIKey is AZJDGFMSFUAULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3IN4/c1-8-6-9(19)2-3-11(8)21-15-12(23-5-4-20-22-23)7-10(16)13(17)14(15)18/h2-7,21H,1H3.
What are the key properties of 2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(triazol-1-yl)aniline?
2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(triazol-1-yl)aniline has a molecular weight of 430.17 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(triazol-1-yl)aniline is sourced from PubChem (CID 141030560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).