5-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazole

C9H5Cl2F3N4 — CID 43247250

IUPAC5-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazole
SMILESFC(F)(F)c1cc(Cl)ccc1-n1nnnc1CCl
InChIInChI=1S/C9H5Cl2F3N4/c10-4-8-15-16-17-18(8)7-2-1-5(11)3-6(7)9(12,13)14/h1-3H,4H2
InChIKeyCIAVLKCUJUVZTR-UHFFFAOYSA-N
MW297.07 g/mol
LogP3.07
Rot. Bonds2

About 5-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazole

5-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazole (PubChem CID 43247250) has the molecular formula C9H5Cl2F3N4 and a molecular weight of 297.07 g/mol. Its IUPAC name is 5-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazole
PubChem CID43247250
Molecular FormulaC9H5Cl2F3N4
Molecular Weight297.07 g/mol
Exact Mass295.98
IUPAC Name5-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazole
SMILESFC(F)(F)c1cc(Cl)ccc1-n1nnnc1CCl
InChIInChI=1S/C9H5Cl2F3N4/c10-4-8-15-16-17-18(8)7-2-1-5(11)3-6(7)9(12,13)14/h1-3H,4H2
InChIKeyCIAVLKCUJUVZTR-UHFFFAOYSA-N
XLogP3.07
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazole?
The IUPAC name of 5-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazole (CID 43247250) is 5-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazole.
What is the SMILES notation for 5-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazole?
The canonical SMILES for 5-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazole is FC(F)(F)c1cc(Cl)ccc1-n1nnnc1CCl.
What is the InChIKey of 5-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazole?
The InChIKey is CIAVLKCUJUVZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F3N4/c10-4-8-15-16-17-18(8)7-2-1-5(11)3-6(7)9(12,13)14/h1-3H,4H2.
What are the key properties of 5-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazole?
5-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazole has a molecular weight of 297.07 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazole is sourced from PubChem (CID 43247250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).