4-bromo-2-fluoro-5-(2H-tetrazol-5-yl)aniline

C7H5BrFN5 — CID 135178541

IUPAC4-bromo-2-fluoro-5-(2H-tetrazol-5-yl)aniline
SMILESNc1cc(-c2nn[nH]n2)c(Br)cc1F
InChIInChI=1S/C7H5BrFN5/c8-4-2-5(9)6(10)1-3(4)7-11-13-14-12-7/h1-2H,10H2,(H,11,12,13,14)
InChIKeyQRXIXXHTDSPVAY-UHFFFAOYSA-N
MW258.05 g/mol
LogP1.35
Rot. Bonds1

About 4-bromo-2-fluoro-5-(2H-tetrazol-5-yl)aniline

4-bromo-2-fluoro-5-(2H-tetrazol-5-yl)aniline (PubChem CID 135178541) has the molecular formula C7H5BrFN5 and a molecular weight of 258.05 g/mol. Its IUPAC name is 4-bromo-2-fluoro-5-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound Name4-bromo-2-fluoro-5-(2H-tetrazol-5-yl)aniline
PubChem CID135178541
Molecular FormulaC7H5BrFN5
Molecular Weight258.05 g/mol
Exact Mass256.97
IUPAC Name4-bromo-2-fluoro-5-(2H-tetrazol-5-yl)aniline
SMILESNc1cc(-c2nn[nH]n2)c(Br)cc1F
InChIInChI=1S/C7H5BrFN5/c8-4-2-5(9)6(10)1-3(4)7-11-13-14-12-7/h1-2H,10H2,(H,11,12,13,14)
InChIKeyQRXIXXHTDSPVAY-UHFFFAOYSA-N
XLogP1.35
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.05
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-5-(2H-tetrazol-5-yl)aniline?
The IUPAC name of 4-bromo-2-fluoro-5-(2H-tetrazol-5-yl)aniline (CID 135178541) is 4-bromo-2-fluoro-5-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for 4-bromo-2-fluoro-5-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for 4-bromo-2-fluoro-5-(2H-tetrazol-5-yl)aniline is Nc1cc(-c2nn[nH]n2)c(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-5-(2H-tetrazol-5-yl)aniline?
The InChIKey is QRXIXXHTDSPVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFN5/c8-4-2-5(9)6(10)1-3(4)7-11-13-14-12-7/h1-2H,10H2,(H,11,12,13,14).
What are the key properties of 4-bromo-2-fluoro-5-(2H-tetrazol-5-yl)aniline?
4-bromo-2-fluoro-5-(2H-tetrazol-5-yl)aniline has a molecular weight of 258.05 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-5-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 135178541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).