2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-6-chloroaniline

C13H8BrClFN5 — CID 115547888

IUPAC2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-6-chloroaniline
SMILESNc1c(Cl)cccc1-c1nnnn1-c1ccc(Br)cc1F
InChIInChI=1S/C13H8BrClFN5/c14-7-4-5-11(10(16)6-7)21-13(18-19-20-21)8-2-1-3-9(15)12(8)17/h1-6H,17H2
InChIKeyZQYCZMFLZRWNNQ-UHFFFAOYSA-N
MW368.60 g/mol
LogP3.47
Rot. Bonds2

About 2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-6-chloroaniline

2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-6-chloroaniline (PubChem CID 115547888) has the molecular formula C13H8BrClFN5 and a molecular weight of 368.60 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-6-chloroaniline.

Molecular Properties

Compound Name2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-6-chloroaniline
PubChem CID115547888
Molecular FormulaC13H8BrClFN5
Molecular Weight368.60 g/mol
Exact Mass366.96
IUPAC Name2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-6-chloroaniline
SMILESNc1c(Cl)cccc1-c1nnnn1-c1ccc(Br)cc1F
InChIInChI=1S/C13H8BrClFN5/c14-7-4-5-11(10(16)6-7)21-13(18-19-20-21)8-2-1-3-9(15)12(8)17/h1-6H,17H2
InChIKeyZQYCZMFLZRWNNQ-UHFFFAOYSA-N
XLogP3.47
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.60
LogP ≤ 53.47
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]-6-chloroaniline?
The IUPAC name of 2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-6-chloroaniline (CID 115547888) is 2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-6-chloroaniline.
What is the SMILES notation for 2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-6-chloroaniline?
The canonical SMILES for 2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-6-chloroaniline is Nc1c(Cl)cccc1-c1nnnn1-c1ccc(Br)cc1F.
What is the InChIKey of 2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-6-chloroaniline?
The InChIKey is ZQYCZMFLZRWNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFN5/c14-7-4-5-11(10(16)6-7)21-13(18-19-20-21)8-2-1-3-9(15)12(8)17/h1-6H,17H2.
What are the key properties of 2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-6-chloroaniline?
2-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-6-chloroaniline has a molecular weight of 368.60 g/mol, XLogP of 3.47, 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]-6-chloroaniline is sourced from PubChem (CID 115547888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).