3-methoxy-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid

C9H13F3N4O4 — CID 103213557

IUPAC3-methoxy-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid
SMILESCOC(CC(=O)O)Cn1nnnc1COCC(F)(F)F
InChIInChI=1S/C9H13F3N4O4/c1-19-6(2-8(17)18)3-16-7(13-14-15-16)4-20-5-9(10,11)12/h6H,2-5H2,1H3,(H,17,18)
InChIKeyWDZGUTUMCCDKTF-UHFFFAOYSA-N
MW298.22 g/mol
LogP0.24
Rot. Bonds8

About 3-methoxy-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid

3-methoxy-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid (PubChem CID 103213557) has the molecular formula C9H13F3N4O4 and a molecular weight of 298.22 g/mol. Its IUPAC name is 3-methoxy-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid
PubChem CID103213557
Molecular FormulaC9H13F3N4O4
Molecular Weight298.22 g/mol
Exact Mass298.09
IUPAC Name3-methoxy-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid
SMILESCOC(CC(=O)O)Cn1nnnc1COCC(F)(F)F
InChIInChI=1S/C9H13F3N4O4/c1-19-6(2-8(17)18)3-16-7(13-14-15-16)4-20-5-9(10,11)12/h6H,2-5H2,1H3,(H,17,18)
InChIKeyWDZGUTUMCCDKTF-UHFFFAOYSA-N
XLogP0.24
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-methoxy-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid (CID 103213557) is 3-methoxy-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-methoxy-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid is COC(CC(=O)O)Cn1nnnc1COCC(F)(F)F.
What is the InChIKey of 3-methoxy-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid?
The InChIKey is WDZGUTUMCCDKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O4/c1-19-6(2-8(17)18)3-16-7(13-14-15-16)4-20-5-9(10,11)12/h6H,2-5H2,1H3,(H,17,18).
What are the key properties of 3-methoxy-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid?
3-methoxy-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid has a molecular weight of 298.22 g/mol, XLogP of 0.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 103213557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).