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

C13H8BrClFN5 — CID 61353479

IUPAC3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-4-chloroaniline
SMILESNc1ccc(Cl)c(-c2nnnn2-c2ccc(Br)cc2F)c1
InChIInChI=1S/C13H8BrClFN5/c14-7-1-4-12(11(16)5-7)21-13(18-19-20-21)9-6-8(17)2-3-10(9)15/h1-6H,17H2
InChIKeySBLMYOBPIWUKQB-UHFFFAOYSA-N
MW368.60 g/mol
LogP3.47
Rot. Bonds2

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

3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-4-chloroaniline (PubChem CID 61353479) has the molecular formula C13H8BrClFN5 and a molecular weight of 368.60 g/mol. Its IUPAC name is 3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-4-chloroaniline.

Molecular Properties

Compound Name3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-4-chloroaniline
PubChem CID61353479
Molecular FormulaC13H8BrClFN5
Molecular Weight368.60 g/mol
Exact Mass366.96
IUPAC Name3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-4-chloroaniline
SMILESNc1ccc(Cl)c(-c2nnnn2-c2ccc(Br)cc2F)c1
InChIInChI=1S/C13H8BrClFN5/c14-7-1-4-12(11(16)5-7)21-13(18-19-20-21)9-6-8(17)2-3-10(9)15/h1-6H,17H2
InChIKeySBLMYOBPIWUKQB-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 3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-4-chloroaniline?
The IUPAC name of 3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-4-chloroaniline (CID 61353479) is 3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-4-chloroaniline.
What is the SMILES notation for 3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-4-chloroaniline?
The canonical SMILES for 3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-4-chloroaniline is Nc1ccc(Cl)c(-c2nnnn2-c2ccc(Br)cc2F)c1.
What is the InChIKey of 3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-4-chloroaniline?
The InChIKey is SBLMYOBPIWUKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFN5/c14-7-1-4-12(11(16)5-7)21-13(18-19-20-21)9-6-8(17)2-3-10(9)15/h1-6H,17H2.
What are the key properties of 3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-4-chloroaniline?
3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-4-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 3-[1-(4-bromo-2-fluorophenyl)tetrazol-5-yl]-4-chloroaniline is sourced from PubChem (CID 61353479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).