3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline

C13H9BrFN5 — CID 61377954

IUPAC3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nnnn2-c2ccc(Br)cc2)c1
InChIInChI=1S/C13H9BrFN5/c14-8-1-4-10(5-2-8)20-13(17-18-19-20)11-7-9(16)3-6-12(11)15/h1-7H,16H2
InChIKeyCVBZKBIMBAWQBU-UHFFFAOYSA-N
MW334.15 g/mol
LogP2.81
Rot. Bonds2

About 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline

3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline (PubChem CID 61377954) has the molecular formula C13H9BrFN5 and a molecular weight of 334.15 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline
PubChem CID61377954
Molecular FormulaC13H9BrFN5
Molecular Weight334.15 g/mol
Exact Mass333.00
IUPAC Name3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nnnn2-c2ccc(Br)cc2)c1
InChIInChI=1S/C13H9BrFN5/c14-8-1-4-10(5-2-8)20-13(17-18-19-20)11-7-9(16)3-6-12(11)15/h1-7H,16H2
InChIKeyCVBZKBIMBAWQBU-UHFFFAOYSA-N
XLogP2.81
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.15
LogP ≤ 52.81
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-(4-bromo-3-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61353659
3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline
CID 61377193
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline
CID 107616316
3-[1-(5-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61377981
4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline
CID 104781327
4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline
CID 62812234
3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline
CID 61354046
3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61353651
3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 107638672
5-[1-(4-bromophenyl)tetrazol-5-yl]-2,4-dimethylaniline
CID 102706323
4-bromo-3-[1-(3-chloro-5-fluorophenyl)tetrazol-5-yl]aniline
CID 107370345
3-[1-(3-fluoro-5-methylphenyl)tetrazol-5-yl]-4-methylaniline
CID 79047538

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline?
The IUPAC name of 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline (CID 61377954) is 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline.
What is the SMILES notation for 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline?
The canonical SMILES for 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline is Nc1ccc(F)c(-c2nnnn2-c2ccc(Br)cc2)c1.
What is the InChIKey of 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline?
The InChIKey is CVBZKBIMBAWQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN5/c14-8-1-4-10(5-2-8)20-13(17-18-19-20)11-7-9(16)3-6-12(11)15/h1-7H,16H2.
What are the key properties of 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline?
3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline has a molecular weight of 334.15 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline is sourced from PubChem (CID 61377954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).