4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline

C13H8Br2FN5 — CID 104781327

IUPAC4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline
SMILESNc1ccc(Br)c(-c2nnnn2-c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C13H8Br2FN5/c14-10-3-1-7(17)5-9(10)13-18-19-20-21(13)8-2-4-12(16)11(15)6-8/h1-6H,17H2
InChIKeyQTXNNESYRIHJGN-UHFFFAOYSA-N
MW413.05 g/mol
LogP3.58
Rot. Bonds2

About 4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline

4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline (PubChem CID 104781327) has the molecular formula C13H8Br2FN5 and a molecular weight of 413.05 g/mol. Its IUPAC name is 4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline
PubChem CID104781327
Molecular FormulaC13H8Br2FN5
Molecular Weight413.05 g/mol
Exact Mass410.91
IUPAC Name4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline
SMILESNc1ccc(Br)c(-c2nnnn2-c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C13H8Br2FN5/c14-10-3-1-7(17)5-9(10)13-18-19-20-21(13)8-2-4-12(16)11(15)6-8/h1-6H,17H2
InChIKeyQTXNNESYRIHJGN-UHFFFAOYSA-N
XLogP3.58
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.05
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline
CID 62812234
3-[1-(4-bromo-3-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61353659
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline
CID 107616316
3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61377954
4-bromo-3-[1-(3-chloro-5-fluorophenyl)tetrazol-5-yl]aniline
CID 107370345
3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-2-methylaniline
CID 104781310
3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-5-methylaniline
CID 104781330
2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-4-chloroaniline
CID 65436622
4-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-3-chloroaniline
CID 107616302
3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline
CID 61354046
3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 107638672
3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline
CID 61377193

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline?
The IUPAC name of 4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline (CID 104781327) is 4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline is Nc1ccc(Br)c(-c2nnnn2-c2ccc(F)c(Br)c2)c1.
What is the InChIKey of 4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline?
The InChIKey is QTXNNESYRIHJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2FN5/c14-10-3-1-7(17)5-9(10)13-18-19-20-21(13)8-2-4-12(16)11(15)6-8/h1-6H,17H2.
What are the key properties of 4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline?
4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline has a molecular weight of 413.05 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 104781327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).