5-tert-butyl-2-(trifluoromethyl)tetrazole

C6H9F3N4 — CID 69031347

IUPAC5-tert-butyl-2-(trifluoromethyl)tetrazole
SMILESCC(C)(C)c1nnn(C(F)(F)F)n1
InChIInChI=1S/C6H9F3N4/c1-5(2,3)4-10-12-13(11-4)6(7,8)9/h1-3H3
InChIKeyUWMPWMMOOMUPAP-UHFFFAOYSA-N
MW194.16 g/mol
LogP1.45
Rot. Bonds

About 5-tert-butyl-2-(trifluoromethyl)tetrazole

5-tert-butyl-2-(trifluoromethyl)tetrazole (PubChem CID 69031347) has the molecular formula C6H9F3N4 and a molecular weight of 194.16 g/mol. Its IUPAC name is 5-tert-butyl-2-(trifluoromethyl)tetrazole.

Molecular Properties

Compound Name5-tert-butyl-2-(trifluoromethyl)tetrazole
PubChem CID69031347
Molecular FormulaC6H9F3N4
Molecular Weight194.16 g/mol
Exact Mass194.08
IUPAC Name5-tert-butyl-2-(trifluoromethyl)tetrazole
SMILESCC(C)(C)c1nnn(C(F)(F)F)n1
InChIInChI=1S/C6H9F3N4/c1-5(2,3)4-10-12-13(11-4)6(7,8)9/h1-3H3
InChIKeyUWMPWMMOOMUPAP-UHFFFAOYSA-N
XLogP1.45
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(trifluoromethyl)tetrazole?
The IUPAC name of 5-tert-butyl-2-(trifluoromethyl)tetrazole (CID 69031347) is 5-tert-butyl-2-(trifluoromethyl)tetrazole.
What is the SMILES notation for 5-tert-butyl-2-(trifluoromethyl)tetrazole?
The canonical SMILES for 5-tert-butyl-2-(trifluoromethyl)tetrazole is CC(C)(C)c1nnn(C(F)(F)F)n1.
What is the InChIKey of 5-tert-butyl-2-(trifluoromethyl)tetrazole?
The InChIKey is UWMPWMMOOMUPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4/c1-5(2,3)4-10-12-13(11-4)6(7,8)9/h1-3H3.
What are the key properties of 5-tert-butyl-2-(trifluoromethyl)tetrazole?
5-tert-butyl-2-(trifluoromethyl)tetrazole has a molecular weight of 194.16 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(trifluoromethyl)tetrazole is sourced from PubChem (CID 69031347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).