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

C14H11BrFN5 — CID 138682335

IUPAC4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]aniline
SMILESNc1ccc(Br)cc1-c1nnn(Cc2ccccc2F)n1
InChIInChI=1S/C14H11BrFN5/c15-10-5-6-13(17)11(7-10)14-18-20-21(19-14)8-9-3-1-2-4-12(9)16/h1-7H,8,17H2
InChIKeyCGNSFTKMIOFTTL-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.87
Rot. Bonds3

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

4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]aniline (PubChem CID 138682335) has the molecular formula C14H11BrFN5 and a molecular weight of 348.18 g/mol. Its IUPAC name is 4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]aniline
PubChem CID138682335
Molecular FormulaC14H11BrFN5
Molecular Weight348.18 g/mol
Exact Mass347.02
IUPAC Name4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]aniline
SMILESNc1ccc(Br)cc1-c1nnn(Cc2ccccc2F)n1
InChIInChI=1S/C14H11BrFN5/c15-10-5-6-13(17)11(7-10)14-18-20-21(19-14)8-9-3-1-2-4-12(9)16/h1-7H,8,17H2
InChIKeyCGNSFTKMIOFTTL-UHFFFAOYSA-N
XLogP2.87
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[2-[(2-fluorophenyl)methyl]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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]aniline?
The IUPAC name of 4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]aniline (CID 138682335) is 4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]aniline.
What is the SMILES notation for 4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]aniline?
The canonical SMILES for 4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]aniline is Nc1ccc(Br)cc1-c1nnn(Cc2ccccc2F)n1.
What is the InChIKey of 4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]aniline?
The InChIKey is CGNSFTKMIOFTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN5/c15-10-5-6-13(17)11(7-10)14-18-20-21(19-14)8-9-3-1-2-4-12(9)16/h1-7H,8,17H2.
What are the key properties of 4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]aniline?
4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]aniline has a molecular weight of 348.18 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]aniline is sourced from PubChem (CID 138682335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).