4-[[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid

C10H13F3N4O3 — CID 115440743

IUPAC4-[[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2CC(F)(F)F)CCOCC1
InChIInChI=1S/C10H13F3N4O3/c11-10(12,13)5-7-14-15-16-17(7)6-9(8(18)19)1-3-20-4-2-9/h1-6H2,(H,18,19)
InChIKeyWOQOAOLTXJURNZ-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.66
Rot. Bonds4

About 4-[[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid

4-[[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid (PubChem CID 115440743) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is 4-[[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
PubChem CID115440743
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name4-[[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2CC(F)(F)F)CCOCC1
InChIInChI=1S/C10H13F3N4O3/c11-10(12,13)5-7-14-15-16-17(7)6-9(8(18)19)1-3-20-4-2-9/h1-6H2,(H,18,19)
InChIKeyWOQOAOLTXJURNZ-UHFFFAOYSA-N
XLogP0.66
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid (CID 115440743) is 4-[[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid is O=C(O)C1(Cn2nnnc2CC(F)(F)F)CCOCC1.
What is the InChIKey of 4-[[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
The InChIKey is WOQOAOLTXJURNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c11-10(12,13)5-7-14-15-16-17(7)6-9(8(18)19)1-3-20-4-2-9/h1-6H2,(H,18,19).
What are the key properties of 4-[[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
4-[[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid has a molecular weight of 294.23 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).