3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline

C14H11BrFN5 — CID 107593848

IUPAC3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline
SMILESCc1cc(F)c(Br)cc1-n1nnnc1-c1cccc(N)c1
InChIInChI=1S/C14H11BrFN5/c1-8-5-12(16)11(15)7-13(8)21-14(18-19-20-21)9-3-2-4-10(17)6-9/h2-7H,17H2,1H3
InChIKeyGSELNBGMRYAASJ-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.12
Rot. Bonds2

About 3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline

3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline (PubChem CID 107593848) has the molecular formula C14H11BrFN5 and a molecular weight of 348.18 g/mol. Its IUPAC name is 3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline
PubChem CID107593848
Molecular FormulaC14H11BrFN5
Molecular Weight348.18 g/mol
Exact Mass347.02
IUPAC Name3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline
SMILESCc1cc(F)c(Br)cc1-n1nnnc1-c1cccc(N)c1
InChIInChI=1S/C14H11BrFN5/c1-8-5-12(16)11(15)7-13(8)21-14(18-19-20-21)9-3-2-4-10(17)6-9/h2-7H,17H2,1H3
InChIKeyGSELNBGMRYAASJ-UHFFFAOYSA-N
XLogP3.12
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 53.12
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

3-[1-(5-bromo-2,4-difluorophenyl)tetrazol-5-yl]aniline
CID 102854817
4-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline
CID 107593850
3-[1-(5-bromo-2-methylphenyl)tetrazol-5-yl]aniline
CID 61354219
3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline
CID 61352616
3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]aniline
CID 61351813
3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline
CID 107602999
3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline
CID 61354212
3-[1-(3-methylphenyl)tetrazol-5-yl]aniline
CID 61352817
3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 107638672
1-(5-bromo-4-fluoro-2-methylphenyl)-5-propyltetrazole
CID 107592775
2-bromo-5-[1-(2,3-dimethylphenyl)tetrazol-5-yl]aniline
CID 61378530
2-bromo-5-[1-(2-methylphenyl)tetrazol-5-yl]aniline
CID 61376028

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline (CID 107593848) is 3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline is Cc1cc(F)c(Br)cc1-n1nnnc1-c1cccc(N)c1.
What is the InChIKey of 3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline?
The InChIKey is GSELNBGMRYAASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN5/c1-8-5-12(16)11(15)7-13(8)21-14(18-19-20-21)9-3-2-4-10(17)6-9/h2-7H,17H2,1H3.
What are the key properties of 3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline?
3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline has a molecular weight of 348.18 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 107593848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).