2-bromo-5-[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]aniline

C13H8Br2FN5 — CID 107638824

IUPAC2-bromo-5-[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]aniline
SMILESNc1cc(-c2nnnn2-c2cc(F)ccc2Br)ccc1Br
InChIInChI=1S/C13H8Br2FN5/c14-9-3-1-7(5-11(9)17)13-18-19-20-21(13)12-6-8(16)2-4-10(12)15/h1-6H,17H2
InChIKeyITHVJEIDAHDXJE-UHFFFAOYSA-N
MW413.05 g/mol
LogP3.58
Rot. Bonds2

About 2-bromo-5-[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]aniline

2-bromo-5-[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]aniline (PubChem CID 107638824) has the molecular formula C13H8Br2FN5 and a molecular weight of 413.05 g/mol. Its IUPAC name is 2-bromo-5-[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-5-[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]aniline
PubChem CID107638824
Molecular FormulaC13H8Br2FN5
Molecular Weight413.05 g/mol
Exact Mass410.91
IUPAC Name2-bromo-5-[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]aniline
SMILESNc1cc(-c2nnnn2-c2cc(F)ccc2Br)ccc1Br
InChIInChI=1S/C13H8Br2FN5/c14-9-3-1-7(5-11(9)17)13-18-19-20-21(13)12-6-8(16)2-4-10(12)15/h1-6H,17H2
InChIKeyITHVJEIDAHDXJE-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

2-bromo-5-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]aniline
CID 61353674
2-bromo-5-[1-(2-methylphenyl)tetrazol-5-yl]aniline
CID 61376028
4-[1-(2,5-dibromophenyl)tetrazol-5-yl]-2-methylaniline
CID 61469848
4-[1-(2-bromo-4-fluorophenyl)tetrazol-5-yl]aniline
CID 61353601
2-bromo-5-[1-(2,3-dimethylphenyl)tetrazol-5-yl]aniline
CID 61378530
5-[1-(2-chloro-5-fluorophenyl)tetrazol-5-yl]-2-methylaniline
CID 107531057
2-bromo-5-[1-(4-chloro-2-methylphenyl)tetrazol-5-yl]aniline
CID 61353068
4-[1-(2,5-dibromophenyl)tetrazol-5-yl]aniline
CID 61470384
2-chloro-4-[1-(5-fluoro-2-methylphenyl)tetrazol-5-yl]aniline
CID 82779925
4-[1-(4-bromo-3-methylphenyl)tetrazol-5-yl]-2-fluoroaniline
CID 62683011
2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline
CID 107638653
4-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline
CID 107593850

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-bromo-5-[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]aniline (CID 107638824) is 2-bromo-5-[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-5-[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-bromo-5-[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]aniline is Nc1cc(-c2nnnn2-c2cc(F)ccc2Br)ccc1Br.
What is the InChIKey of 2-bromo-5-[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]aniline?
The InChIKey is ITHVJEIDAHDXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2FN5/c14-9-3-1-7(5-11(9)17)13-18-19-20-21(13)12-6-8(16)2-4-10(12)15/h1-6H,17H2.
What are the key properties of 2-bromo-5-[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]aniline?
2-bromo-5-[1-(2-bromo-5-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 2-bromo-5-[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 107638824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).