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

C13H8BrClFN5 — CID 107616316

IUPAC3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nnnn2-c2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C13H8BrClFN5/c14-10-3-2-8(6-11(10)15)21-13(18-19-20-21)9-5-7(17)1-4-12(9)16/h1-6H,17H2
InChIKeyPUMALEZGEZUURY-UHFFFAOYSA-N
MW368.60 g/mol
LogP3.47
Rot. Bonds2

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

3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline (PubChem CID 107616316) has the molecular formula C13H8BrClFN5 and a molecular weight of 368.60 g/mol. Its IUPAC name is 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline.

Molecular Properties

Compound Name3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline
PubChem CID107616316
Molecular FormulaC13H8BrClFN5
Molecular Weight368.60 g/mol
Exact Mass366.96
IUPAC Name3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nnnn2-c2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C13H8BrClFN5/c14-10-3-2-8(6-11(10)15)21-13(18-19-20-21)9-5-7(17)1-4-12(9)16/h1-6H,17H2
InChIKeyPUMALEZGEZUURY-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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Related Compounds

3-[1-(4-bromo-3-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61353659
4-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-3-chloroaniline
CID 107616302
4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline
CID 104781327
3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61377954
2-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-chloroaniline
CID 107616313
4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline
CID 62812234
4-bromo-3-[1-(3-chloro-5-fluorophenyl)tetrazol-5-yl]aniline
CID 107370345
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-fluoroaniline
CID 107616322
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-chloroaniline
CID 107616336
2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-4-chloroaniline
CID 65436622
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-2-methylaniline
CID 107616314
3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline
CID 61377193

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline?
The IUPAC name of 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline (CID 107616316) is 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline.
What is the SMILES notation for 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline?
The canonical SMILES for 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline is Nc1ccc(F)c(-c2nnnn2-c2ccc(Br)c(Cl)c2)c1.
What is the InChIKey of 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline?
The InChIKey is PUMALEZGEZUURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFN5/c14-10-3-2-8(6-11(10)15)21-13(18-19-20-21)9-5-7(17)1-4-12(9)16/h1-6H,17H2.
What are the key properties of 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline?
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline 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-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline is sourced from PubChem (CID 107616316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).