5-(chloromethyl)-1-(2,3,4-trifluorophenyl)tetrazole

C8H4ClF3N4 — CID 43134750

IUPAC5-(chloromethyl)-1-(2,3,4-trifluorophenyl)tetrazole
SMILESFc1ccc(-n2nnnc2CCl)c(F)c1F
InChIInChI=1S/C8H4ClF3N4/c9-3-6-13-14-15-16(6)5-2-1-4(10)7(11)8(5)12/h1-2H,3H2
InChIKeyVTDMTDNEFZIVPX-UHFFFAOYSA-N
MW248.59 g/mol
LogP1.82
Rot. Bonds2

About 5-(chloromethyl)-1-(2,3,4-trifluorophenyl)tetrazole

5-(chloromethyl)-1-(2,3,4-trifluorophenyl)tetrazole (PubChem CID 43134750) has the molecular formula C8H4ClF3N4 and a molecular weight of 248.59 g/mol. Its IUPAC name is 5-(chloromethyl)-1-(2,3,4-trifluorophenyl)tetrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-(2,3,4-trifluorophenyl)tetrazole
PubChem CID43134750
Molecular FormulaC8H4ClF3N4
Molecular Weight248.59 g/mol
Exact Mass248.01
IUPAC Name5-(chloromethyl)-1-(2,3,4-trifluorophenyl)tetrazole
SMILESFc1ccc(-n2nnnc2CCl)c(F)c1F
InChIInChI=1S/C8H4ClF3N4/c9-3-6-13-14-15-16(6)5-2-1-4(10)7(11)8(5)12/h1-2H,3H2
InChIKeyVTDMTDNEFZIVPX-UHFFFAOYSA-N
XLogP1.82
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.59
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-(2,3,4-trifluorophenyl)tetrazole?
The IUPAC name of 5-(chloromethyl)-1-(2,3,4-trifluorophenyl)tetrazole (CID 43134750) is 5-(chloromethyl)-1-(2,3,4-trifluorophenyl)tetrazole.
What is the SMILES notation for 5-(chloromethyl)-1-(2,3,4-trifluorophenyl)tetrazole?
The canonical SMILES for 5-(chloromethyl)-1-(2,3,4-trifluorophenyl)tetrazole is Fc1ccc(-n2nnnc2CCl)c(F)c1F.
What is the InChIKey of 5-(chloromethyl)-1-(2,3,4-trifluorophenyl)tetrazole?
The InChIKey is VTDMTDNEFZIVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3N4/c9-3-6-13-14-15-16(6)5-2-1-4(10)7(11)8(5)12/h1-2H,3H2.
What are the key properties of 5-(chloromethyl)-1-(2,3,4-trifluorophenyl)tetrazole?
5-(chloromethyl)-1-(2,3,4-trifluorophenyl)tetrazole has a molecular weight of 248.59 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-(2,3,4-trifluorophenyl)tetrazole is sourced from PubChem (CID 43134750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).