5-(1-chloroethyl)-1-(2,4,6-trifluorophenyl)tetrazole

C9H6ClF3N4 — CID 103084581

IUPAC5-(1-chloroethyl)-1-(2,4,6-trifluorophenyl)tetrazole
SMILESCC(Cl)c1nnnn1-c1c(F)cc(F)cc1F
InChIInChI=1S/C9H6ClF3N4/c1-4(10)9-14-15-16-17(9)8-6(12)2-5(11)3-7(8)13/h2-4H,1H3
InChIKeyNNANPWVRZSNUFL-UHFFFAOYSA-N
MW262.62 g/mol
LogP2.38
Rot. Bonds2

About 5-(1-chloroethyl)-1-(2,4,6-trifluorophenyl)tetrazole

5-(1-chloroethyl)-1-(2,4,6-trifluorophenyl)tetrazole (PubChem CID 103084581) has the molecular formula C9H6ClF3N4 and a molecular weight of 262.62 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1-(2,4,6-trifluorophenyl)tetrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1-(2,4,6-trifluorophenyl)tetrazole
PubChem CID103084581
Molecular FormulaC9H6ClF3N4
Molecular Weight262.62 g/mol
Exact Mass262.02
IUPAC Name5-(1-chloroethyl)-1-(2,4,6-trifluorophenyl)tetrazole
SMILESCC(Cl)c1nnnn1-c1c(F)cc(F)cc1F
InChIInChI=1S/C9H6ClF3N4/c1-4(10)9-14-15-16-17(9)8-6(12)2-5(11)3-7(8)13/h2-4H,1H3
InChIKeyNNANPWVRZSNUFL-UHFFFAOYSA-N
XLogP2.38
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.62
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(1-chloroethyl)-1-(2,4,6-trifluorophenyl)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-(1-chloroethyl)-1-(2,4,6-trifluorophenyl)tetrazole?
The IUPAC name of 5-(1-chloroethyl)-1-(2,4,6-trifluorophenyl)tetrazole (CID 103084581) is 5-(1-chloroethyl)-1-(2,4,6-trifluorophenyl)tetrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1-(2,4,6-trifluorophenyl)tetrazole?
The canonical SMILES for 5-(1-chloroethyl)-1-(2,4,6-trifluorophenyl)tetrazole is CC(Cl)c1nnnn1-c1c(F)cc(F)cc1F.
What is the InChIKey of 5-(1-chloroethyl)-1-(2,4,6-trifluorophenyl)tetrazole?
The InChIKey is NNANPWVRZSNUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N4/c1-4(10)9-14-15-16-17(9)8-6(12)2-5(11)3-7(8)13/h2-4H,1H3.
What are the key properties of 5-(1-chloroethyl)-1-(2,4,6-trifluorophenyl)tetrazole?
5-(1-chloroethyl)-1-(2,4,6-trifluorophenyl)tetrazole has a molecular weight of 262.62 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1-(2,4,6-trifluorophenyl)tetrazole is sourced from PubChem (CID 103084581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).