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

C14H9BrF2IN5 — CID 18614465

IUPAC4-bromo-2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline
SMILESCc1cc(I)ccc1Nc1c(-c2nn[nH]n2)cc(Br)c(F)c1F
InChIInChI=1S/C14H9BrF2IN5/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)
InChIKeyGVZOBHGQDYMLOM-UHFFFAOYSA-N
MW492.07 g/mol
LogP4.56
Rot. Bonds3

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

4-bromo-2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline (PubChem CID 18614465) has the molecular formula C14H9BrF2IN5 and a molecular weight of 492.07 g/mol. Its IUPAC name is 4-bromo-2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound Name4-bromo-2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline
PubChem CID18614465
Molecular FormulaC14H9BrF2IN5
Molecular Weight492.07 g/mol
Exact Mass490.91
IUPAC Name4-bromo-2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline
SMILESCc1cc(I)ccc1Nc1c(-c2nn[nH]n2)cc(Br)c(F)c1F
InChIInChI=1S/C14H9BrF2IN5/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)
InChIKeyGVZOBHGQDYMLOM-UHFFFAOYSA-N
XLogP4.56
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.07
LogP ≤ 54.56
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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Related Compounds

2-(1H-tetrazol-5-yl)-N-(3-(trifluoromethyl)phenyl)aniline
CID 202904
NS-3623
CID 9954236
1-(3-bromophenyl)-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea
CID 10274819
5-fluoro-N-(4-iodo-2-methylphenyl)-2-(2H-tetrazol-5-yl)aniline
CID 9865443
[2,3-Difluoro-6-(1H-tetrazol-5-yl)-phenyl]-(4-iodo-2-methyl-phenyl)-amine
CID 9866404
1-[4-bromo-2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 10224359
1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-(2-fluorophenyl)urea
CID 10339529
1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 11293731
1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-(3-fluorophenyl)urea
CID 11660824
4-bromo-2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)aniline
CID 17944852
2,3,4-trifluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline
CID 18614557
5-[5-Bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 18614611

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline?
The IUPAC name of 4-bromo-2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline (CID 18614465) is 4-bromo-2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for 4-bromo-2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for 4-bromo-2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline is Cc1cc(I)ccc1Nc1c(-c2nn[nH]n2)cc(Br)c(F)c1F.
What is the InChIKey of 4-bromo-2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline?
The InChIKey is GVZOBHGQDYMLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2IN5/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 4-bromo-2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline?
4-bromo-2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline has a molecular weight of 492.07 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 18614465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).