5-(chloromethyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]tetrazole

C9H5ClF4N4 — CID 63037555

IUPAC5-(chloromethyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]tetrazole
SMILESFc1ccc(C(F)(F)F)cc1-n1nnnc1CCl
InChIInChI=1S/C9H5ClF4N4/c10-4-8-15-16-17-18(8)7-3-5(9(12,13)14)1-2-6(7)11/h1-3H,4H2
InChIKeyWELIDESHJWXODD-UHFFFAOYSA-N
MW280.61 g/mol
LogP2.56
Rot. Bonds2

About 5-(chloromethyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]tetrazole

5-(chloromethyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]tetrazole (PubChem CID 63037555) has the molecular formula C9H5ClF4N4 and a molecular weight of 280.61 g/mol. Its IUPAC name is 5-(chloromethyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]tetrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]tetrazole
PubChem CID63037555
Molecular FormulaC9H5ClF4N4
Molecular Weight280.61 g/mol
Exact Mass280.01
IUPAC Name5-(chloromethyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]tetrazole
SMILESFc1ccc(C(F)(F)F)cc1-n1nnnc1CCl
InChIInChI=1S/C9H5ClF4N4/c10-4-8-15-16-17-18(8)7-3-5(9(12,13)14)1-2-6(7)11/h1-3H,4H2
InChIKeyWELIDESHJWXODD-UHFFFAOYSA-N
XLogP2.56
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.61
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]tetrazole 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 5-(chloromethyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]tetrazole?
The IUPAC name of 5-(chloromethyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]tetrazole (CID 63037555) is 5-(chloromethyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]tetrazole.
What is the SMILES notation for 5-(chloromethyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]tetrazole?
The canonical SMILES for 5-(chloromethyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]tetrazole is Fc1ccc(C(F)(F)F)cc1-n1nnnc1CCl.
What is the InChIKey of 5-(chloromethyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]tetrazole?
The InChIKey is WELIDESHJWXODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF4N4/c10-4-8-15-16-17-18(8)7-3-5(9(12,13)14)1-2-6(7)11/h1-3H,4H2.
What are the key properties of 5-(chloromethyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]tetrazole?
5-(chloromethyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]tetrazole has a molecular weight of 280.61 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]tetrazole is sourced from PubChem (CID 63037555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).