2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline

C14H9F3IN5 — CID 18614557

IUPAC2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline
SMILESCc1cc(I)ccc1Nc1c(-c2nn[nH]n2)cc(F)c(F)c1F
InChIInChI=1S/C14H9F3IN5/c1-6-4-7(18)2-3-10(6)19-13-8(14-20-22-23-21-14)5-9(15)11(16)12(13)17/h2-5,19H,1H3,(H,20,21,22,23)
InChIKeyQGDAAPPGTYAIIW-UHFFFAOYSA-N
MW431.16 g/mol
LogP3.94
Rot. Bonds3

About 2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline

2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline (PubChem CID 18614557) has the molecular formula C14H9F3IN5 and a molecular weight of 431.16 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound Name2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline
PubChem CID18614557
Molecular FormulaC14H9F3IN5
Molecular Weight431.16 g/mol
Exact Mass430.99
IUPAC Name2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline
SMILESCc1cc(I)ccc1Nc1c(-c2nn[nH]n2)cc(F)c(F)c1F
InChIInChI=1S/C14H9F3IN5/c1-6-4-7(18)2-3-10(6)19-13-8(14-20-22-23-21-14)5-9(15)11(16)12(13)17/h2-5,19H,1H3,(H,20,21,22,23)
InChIKeyQGDAAPPGTYAIIW-UHFFFAOYSA-N
XLogP3.94
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.16
LogP ≤ 53.94
H-Bond Donors ≤ 52
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-(2H-tetrazol-5-yl)aniline?
The IUPAC name of 2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline (CID 18614557) is 2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for 2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for 2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline is Cc1cc(I)ccc1Nc1c(-c2nn[nH]n2)cc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline?
The InChIKey is QGDAAPPGTYAIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3IN5/c1-6-4-7(18)2-3-10(6)19-13-8(14-20-22-23-21-14)5-9(15)11(16)12(13)17/h2-5,19H,1H3,(H,20,21,22,23).
What are the key properties of 2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline?
2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline has a molecular weight of 431.16 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 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-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 18614557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).