2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline

C14H11BrFN5 — CID 107638653

IUPAC2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline
SMILESCc1c(Br)cccc1-n1nnnc1-c1ccc(F)cc1N
InChIInChI=1S/C14H11BrFN5/c1-8-11(15)3-2-4-13(8)21-14(18-19-20-21)10-6-5-9(16)7-12(10)17/h2-7H,17H2,1H3
InChIKeyXTHLJNDFTALYOK-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.12
Rot. Bonds2

About 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline

2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline (PubChem CID 107638653) has the molecular formula C14H11BrFN5 and a molecular weight of 348.18 g/mol. Its IUPAC name is 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline
PubChem CID107638653
Molecular FormulaC14H11BrFN5
Molecular Weight348.18 g/mol
Exact Mass347.02
IUPAC Name2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline
SMILESCc1c(Br)cccc1-n1nnnc1-c1ccc(F)cc1N
InChIInChI=1S/C14H11BrFN5/c1-8-11(15)3-2-4-13(8)21-14(18-19-20-21)10-6-5-9(16)7-12(10)17/h2-7H,17H2,1H3
InChIKeyXTHLJNDFTALYOK-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-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 107638672
2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-methylaniline
CID 107638706
2-[1-(2,3-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61376050
2-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61354257
4-fluoro-2-[1-(2-methoxyphenyl)tetrazol-5-yl]aniline
CID 61351479
2-chloro-3-[1-(4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline
CID 115936179
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-chloro-2-[1-(2-methylphenyl)tetrazol-5-yl]aniline
CID 61378359
2-bromo-5-[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]aniline
CID 107638824
5-[1-(2-fluorophenyl)tetrazol-5-yl]-2,4-dimethylaniline
CID 102706309
2-chloro-3-[1-(2,5-difluorophenyl)tetrazol-5-yl]aniline
CID 115936164

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline?
The IUPAC name of 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline (CID 107638653) is 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline.
What is the SMILES notation for 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline?
The canonical SMILES for 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline is Cc1c(Br)cccc1-n1nnnc1-c1ccc(F)cc1N.
What is the InChIKey of 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline?
The InChIKey is XTHLJNDFTALYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN5/c1-8-11(15)3-2-4-13(8)21-14(18-19-20-21)10-6-5-9(16)7-12(10)17/h2-7H,17H2,1H3.
What are the key properties of 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline?
2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline 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 2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline is sourced from PubChem (CID 107638653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).