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

C13H8BrF2N5 — CID 102854817

IUPAC3-[1-(5-bromo-2,4-difluorophenyl)tetrazol-5-yl]aniline
SMILESNc1cccc(-c2nnnn2-c2cc(Br)c(F)cc2F)c1
InChIInChI=1S/C13H8BrF2N5/c14-9-5-12(11(16)6-10(9)15)21-13(18-19-20-21)7-2-1-3-8(17)4-7/h1-6H,17H2
InChIKeyQRVYAXUKMMDTCL-UHFFFAOYSA-N
MW352.14 g/mol
LogP2.95
Rot. Bonds2

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

3-[1-(5-bromo-2,4-difluorophenyl)tetrazol-5-yl]aniline (PubChem CID 102854817) has the molecular formula C13H8BrF2N5 and a molecular weight of 352.14 g/mol. Its IUPAC name is 3-[1-(5-bromo-2,4-difluorophenyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[1-(5-bromo-2,4-difluorophenyl)tetrazol-5-yl]aniline
PubChem CID102854817
Molecular FormulaC13H8BrF2N5
Molecular Weight352.14 g/mol
Exact Mass350.99
IUPAC Name3-[1-(5-bromo-2,4-difluorophenyl)tetrazol-5-yl]aniline
SMILESNc1cccc(-c2nnnn2-c2cc(Br)c(F)cc2F)c1
InChIInChI=1S/C13H8BrF2N5/c14-9-5-12(11(16)6-10(9)15)21-13(18-19-20-21)7-2-1-3-8(17)4-7/h1-6H,17H2
InChIKeyQRVYAXUKMMDTCL-UHFFFAOYSA-N
XLogP2.95
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-[1-(5-bromo-2,4-difluorophenyl)tetrazol-5-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline
CID 107593848
3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline
CID 107602999
3-[1-(5-bromo-2-methylphenyl)tetrazol-5-yl]aniline
CID 61354219
3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline
CID 61352616
4-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline
CID 107593850
3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]aniline
CID 61351813
3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline
CID 61354212
3-[1-(3-methylphenyl)tetrazol-5-yl]aniline
CID 61352817
3-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]-5-fluoroaniline
CID 107603049
3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 107638672
4-[1-(2-bromo-4-fluorophenyl)tetrazol-5-yl]aniline
CID 61353601
5-[1-(3-bromophenyl)tetrazol-5-yl]-2-fluoroaniline
CID 61354039

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromo-2,4-difluorophenyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-[1-(5-bromo-2,4-difluorophenyl)tetrazol-5-yl]aniline (CID 102854817) is 3-[1-(5-bromo-2,4-difluorophenyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-[1-(5-bromo-2,4-difluorophenyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-[1-(5-bromo-2,4-difluorophenyl)tetrazol-5-yl]aniline is Nc1cccc(-c2nnnn2-c2cc(Br)c(F)cc2F)c1.
What is the InChIKey of 3-[1-(5-bromo-2,4-difluorophenyl)tetrazol-5-yl]aniline?
The InChIKey is QRVYAXUKMMDTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2N5/c14-9-5-12(11(16)6-10(9)15)21-13(18-19-20-21)7-2-1-3-8(17)4-7/h1-6H,17H2.
What are the key properties of 3-[1-(5-bromo-2,4-difluorophenyl)tetrazol-5-yl]aniline?
3-[1-(5-bromo-2,4-difluorophenyl)tetrazol-5-yl]aniline has a molecular weight of 352.14 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromo-2,4-difluorophenyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 102854817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).