5-[5-(chloromethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile

C10H5ClF3N5 — CID 86691875

IUPAC5-[5-(chloromethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-n2nnnc2CCl)ccc1C(F)(F)F
InChIInChI=1S/C10H5ClF3N5/c11-4-9-16-17-18-19(9)7-1-2-8(10(12,13)14)6(3-7)5-15/h1-3H,4H2
InChIKeySYJAPEXOFLAJPU-UHFFFAOYSA-N
MW287.63 g/mol
LogP2.29
Rot. Bonds2

About 5-[5-(chloromethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile

5-[5-(chloromethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 86691875) has the molecular formula C10H5ClF3N5 and a molecular weight of 287.63 g/mol. Its IUPAC name is 5-[5-(chloromethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[5-(chloromethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID86691875
Molecular FormulaC10H5ClF3N5
Molecular Weight287.63 g/mol
Exact Mass287.02
IUPAC Name5-[5-(chloromethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-n2nnnc2CCl)ccc1C(F)(F)F
InChIInChI=1S/C10H5ClF3N5/c11-4-9-16-17-18-19(9)7-1-2-8(10(12,13)14)6(3-7)5-15/h1-3H,4H2
InChIKeySYJAPEXOFLAJPU-UHFFFAOYSA-N
XLogP2.29
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.63
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[5-(chloromethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[5-(chloromethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 86691875) is 5-[5-(chloromethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[5-(chloromethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[5-(chloromethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1cc(-n2nnnc2CCl)ccc1C(F)(F)F.
What is the InChIKey of 5-[5-(chloromethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is SYJAPEXOFLAJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3N5/c11-4-9-16-17-18-19(9)7-1-2-8(10(12,13)14)6(3-7)5-15/h1-3H,4H2.
What are the key properties of 5-[5-(chloromethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
5-[5-(chloromethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 287.63 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(chloromethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86691875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).