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

C13H9BrFN5 — CID 61351627

IUPAC2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline
SMILESNc1ccccc1-c1nnnn1-c1ccc(Br)cc1F
InChIInChI=1S/C13H9BrFN5/c14-8-5-6-12(10(15)7-8)20-13(17-18-19-20)9-3-1-2-4-11(9)16/h1-7H,16H2
InChIKeyVSKSYWXAEDKQRX-UHFFFAOYSA-N
MW334.15 g/mol
LogP2.81
Rot. Bonds2

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

2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline (PubChem CID 61351627) has the molecular formula C13H9BrFN5 and a molecular weight of 334.15 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline
PubChem CID61351627
Molecular FormulaC13H9BrFN5
Molecular Weight334.15 g/mol
Exact Mass333.00
IUPAC Name2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline
SMILESNc1ccccc1-c1nnnn1-c1ccc(Br)cc1F
InChIInChI=1S/C13H9BrFN5/c14-8-5-6-12(10(15)7-8)20-13(17-18-19-20)9-3-1-2-4-11(9)16/h1-7H,16H2
InChIKeyVSKSYWXAEDKQRX-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 2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline (CID 61351627) is 2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline is Nc1ccccc1-c1nnnn1-c1ccc(Br)cc1F.
What is the InChIKey of 2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline?
The InChIKey is VSKSYWXAEDKQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN5/c14-8-5-6-12(10(15)7-8)20-13(17-18-19-20)9-3-1-2-4-11(9)16/h1-7H,16H2.
What are the key properties of 2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline?
2-[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 2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61351627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).