5-(chloromethyl)-1-(3,4-difluorophenyl)tetrazole

C8H5ClF2N4 — CID 42281790

IUPAC5-(chloromethyl)-1-(3,4-difluorophenyl)tetrazole
SMILESFc1ccc(-n2nnnc2CCl)cc1F
InChIInChI=1S/C8H5ClF2N4/c9-4-8-12-13-14-15(8)5-1-2-6(10)7(11)3-5/h1-3H,4H2
InChIKeyDXQIOGZINBZREL-UHFFFAOYSA-N
MW230.61 g/mol
LogP1.68
Rot. Bonds2

About 5-(chloromethyl)-1-(3,4-difluorophenyl)tetrazole

5-(chloromethyl)-1-(3,4-difluorophenyl)tetrazole (PubChem CID 42281790) has the molecular formula C8H5ClF2N4 and a molecular weight of 230.61 g/mol. Its IUPAC name is 5-(chloromethyl)-1-(3,4-difluorophenyl)tetrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-(3,4-difluorophenyl)tetrazole
PubChem CID42281790
Molecular FormulaC8H5ClF2N4
Molecular Weight230.61 g/mol
Exact Mass230.02
IUPAC Name5-(chloromethyl)-1-(3,4-difluorophenyl)tetrazole
SMILESFc1ccc(-n2nnnc2CCl)cc1F
InChIInChI=1S/C8H5ClF2N4/c9-4-8-12-13-14-15(8)5-1-2-6(10)7(11)3-5/h1-3H,4H2
InChIKeyDXQIOGZINBZREL-UHFFFAOYSA-N
XLogP1.68
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.61
LogP ≤ 51.68
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-(3,4-difluorophenyl)tetrazole?
The IUPAC name of 5-(chloromethyl)-1-(3,4-difluorophenyl)tetrazole (CID 42281790) is 5-(chloromethyl)-1-(3,4-difluorophenyl)tetrazole.
What is the SMILES notation for 5-(chloromethyl)-1-(3,4-difluorophenyl)tetrazole?
The canonical SMILES for 5-(chloromethyl)-1-(3,4-difluorophenyl)tetrazole is Fc1ccc(-n2nnnc2CCl)cc1F.
What is the InChIKey of 5-(chloromethyl)-1-(3,4-difluorophenyl)tetrazole?
The InChIKey is DXQIOGZINBZREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2N4/c9-4-8-12-13-14-15(8)5-1-2-6(10)7(11)3-5/h1-3H,4H2.
What are the key properties of 5-(chloromethyl)-1-(3,4-difluorophenyl)tetrazole?
5-(chloromethyl)-1-(3,4-difluorophenyl)tetrazole has a molecular weight of 230.61 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-(3,4-difluorophenyl)tetrazole is sourced from PubChem (CID 42281790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).