5-cyclopentyl-2H-tetrazole;2-methyl-6-(trifluoromethyl)-1,3-dioxan-4-one

C12H17F3N4O3 — CID 170707209

IUPAC5-cyclopentyl-2H-tetrazole;2-methyl-6-(trifluoromethyl)-1,3-dioxan-4-one
SMILESC1CCC(c2nn[nH]n2)C1.CC1OC(=O)CC(C(F)(F)F)O1
InChIInChI=1S/C6H7F3O3.C6H10N4/c1-3-11-4(6(7,8)9)2-5(10)12-3;1-2-4-5(3-1)6-7-9-10-8-6/h3-4H,2H2,1H3;5H,1-4H2,(H,7,8,9,10)
InChIKeyKKAZTZRJDIABTN-UHFFFAOYSA-N
MW322.29 g/mol
LogP2.08
Rot. Bonds1

About 5-cyclopentyl-2H-tetrazole;2-methyl-6-(trifluoromethyl)-1,3-dioxan-4-one

5-cyclopentyl-2H-tetrazole;2-methyl-6-(trifluoromethyl)-1,3-dioxan-4-one (PubChem CID 170707209) has the molecular formula C12H17F3N4O3 and a molecular weight of 322.29 g/mol. Its IUPAC name is 5-cyclopentyl-2H-tetrazole;2-methyl-6-(trifluoromethyl)-1,3-dioxan-4-one.

Molecular Properties

Compound Name5-cyclopentyl-2H-tetrazole;2-methyl-6-(trifluoromethyl)-1,3-dioxan-4-one
PubChem CID170707209
Molecular FormulaC12H17F3N4O3
Molecular Weight322.29 g/mol
Exact Mass322.13
IUPAC Name5-cyclopentyl-2H-tetrazole;2-methyl-6-(trifluoromethyl)-1,3-dioxan-4-one
SMILESC1CCC(c2nn[nH]n2)C1.CC1OC(=O)CC(C(F)(F)F)O1
InChIInChI=1S/C6H7F3O3.C6H10N4/c1-3-11-4(6(7,8)9)2-5(10)12-3;1-2-4-5(3-1)6-7-9-10-8-6/h3-4H,2H2,1H3;5H,1-4H2,(H,7,8,9,10)
InChIKeyKKAZTZRJDIABTN-UHFFFAOYSA-N
XLogP2.08
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-2H-tetrazole;2-methyl-6-(trifluoromethyl)-1,3-dioxan-4-one?
The IUPAC name of 5-cyclopentyl-2H-tetrazole;2-methyl-6-(trifluoromethyl)-1,3-dioxan-4-one (CID 170707209) is 5-cyclopentyl-2H-tetrazole;2-methyl-6-(trifluoromethyl)-1,3-dioxan-4-one.
What is the SMILES notation for 5-cyclopentyl-2H-tetrazole;2-methyl-6-(trifluoromethyl)-1,3-dioxan-4-one?
The canonical SMILES for 5-cyclopentyl-2H-tetrazole;2-methyl-6-(trifluoromethyl)-1,3-dioxan-4-one is C1CCC(c2nn[nH]n2)C1.CC1OC(=O)CC(C(F)(F)F)O1.
What is the InChIKey of 5-cyclopentyl-2H-tetrazole;2-methyl-6-(trifluoromethyl)-1,3-dioxan-4-one?
The InChIKey is KKAZTZRJDIABTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O3.C6H10N4/c1-3-11-4(6(7,8)9)2-5(10)12-3;1-2-4-5(3-1)6-7-9-10-8-6/h3-4H,2H2,1H3;5H,1-4H2,(H,7,8,9,10).
What are the key properties of 5-cyclopentyl-2H-tetrazole;2-methyl-6-(trifluoromethyl)-1,3-dioxan-4-one?
5-cyclopentyl-2H-tetrazole;2-methyl-6-(trifluoromethyl)-1,3-dioxan-4-one has a molecular weight of 322.29 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-2H-tetrazole;2-methyl-6-(trifluoromethyl)-1,3-dioxan-4-one is sourced from PubChem (CID 170707209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).