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

C9H13F3N4O3 — CID 103213507

IUPAC3-methyl-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1COCC(F)(F)F
InChIInChI=1S/C9H13F3N4O3/c1-6(2-8(17)18)3-16-7(13-14-15-16)4-19-5-9(10,11)12/h6H,2-5H2,1H3,(H,17,18)
InChIKeyPUISPJSQHCDFRP-UHFFFAOYSA-N
MW282.22 g/mol
LogP0.86
Rot. Bonds7

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

3-methyl-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid (PubChem CID 103213507) has the molecular formula C9H13F3N4O3 and a molecular weight of 282.22 g/mol. Its IUPAC name is 3-methyl-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid
PubChem CID103213507
Molecular FormulaC9H13F3N4O3
Molecular Weight282.22 g/mol
Exact Mass282.09
IUPAC Name3-methyl-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1COCC(F)(F)F
InChIInChI=1S/C9H13F3N4O3/c1-6(2-8(17)18)3-16-7(13-14-15-16)4-19-5-9(10,11)12/h6H,2-5H2,1H3,(H,17,18)
InChIKeyPUISPJSQHCDFRP-UHFFFAOYSA-N
XLogP0.86
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid (CID 103213507) is 3-methyl-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid is CC(CC(=O)O)Cn1nnnc1COCC(F)(F)F.
What is the InChIKey of 3-methyl-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid?
The InChIKey is PUISPJSQHCDFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O3/c1-6(2-8(17)18)3-16-7(13-14-15-16)4-19-5-9(10,11)12/h6H,2-5H2,1H3,(H,17,18).
What are the key properties of 3-methyl-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid?
3-methyl-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid has a molecular weight of 282.22 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 103213507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).