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

C13H9BrFN5 — CID 61351812

IUPAC3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline
SMILESNc1cccc(-c2nnnn2-c2ccc(Br)cc2F)c1
InChIInChI=1S/C13H9BrFN5/c14-9-4-5-12(11(15)7-9)20-13(17-18-19-20)8-2-1-3-10(16)6-8/h1-7H,16H2
InChIKeyKOZJDAGVCSXNKJ-UHFFFAOYSA-N
MW334.15 g/mol
LogP2.81
Rot. Bonds2

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

3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline (PubChem CID 61351812) has the molecular formula C13H9BrFN5 and a molecular weight of 334.15 g/mol. Its IUPAC name is 3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline
PubChem CID61351812
Molecular FormulaC13H9BrFN5
Molecular Weight334.15 g/mol
Exact Mass333.00
IUPAC Name3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline
SMILESNc1cccc(-c2nnnn2-c2ccc(Br)cc2F)c1
InChIInChI=1S/C13H9BrFN5/c14-9-4-5-12(11(15)7-9)20-13(17-18-19-20)8-2-1-3-10(16)6-8/h1-7H,16H2
InChIKeyKOZJDAGVCSXNKJ-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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline (CID 61351812) is 3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline is Nc1cccc(-c2nnnn2-c2ccc(Br)cc2F)c1.
What is the InChIKey of 3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline?
The InChIKey is KOZJDAGVCSXNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN5/c14-9-4-5-12(11(15)7-9)20-13(17-18-19-20)8-2-1-3-10(16)6-8/h1-7H,16H2.
What are the key properties of 3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline?
3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline 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-bromo-2-fluorophenyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61351812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).