2-methyl-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid

C9H13F3N4O3 — CID 103213479

IUPAC2-methyl-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1nnnc1CCOCC(F)(F)F
InChIInChI=1S/C9H13F3N4O3/c1-8(2,7(17)18)16-6(13-14-15-16)3-4-19-5-9(10,11)12/h3-5H2,1-2H3,(H,17,18)
InChIKeyZREYYSIMSRLLAV-UHFFFAOYSA-N
MW282.22 g/mol
LogP0.61
Rot. Bonds6

About 2-methyl-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid

2-methyl-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid (PubChem CID 103213479) has the molecular formula C9H13F3N4O3 and a molecular weight of 282.22 g/mol. Its IUPAC name is 2-methyl-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid
PubChem CID103213479
Molecular FormulaC9H13F3N4O3
Molecular Weight282.22 g/mol
Exact Mass282.09
IUPAC Name2-methyl-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1nnnc1CCOCC(F)(F)F
InChIInChI=1S/C9H13F3N4O3/c1-8(2,7(17)18)16-6(13-14-15-16)3-4-19-5-9(10,11)12/h3-5H2,1-2H3,(H,17,18)
InChIKeyZREYYSIMSRLLAV-UHFFFAOYSA-N
XLogP0.61
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid (CID 103213479) is 2-methyl-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid is CC(C)(C(=O)O)n1nnnc1CCOCC(F)(F)F.
What is the InChIKey of 2-methyl-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid?
The InChIKey is ZREYYSIMSRLLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O3/c1-8(2,7(17)18)16-6(13-14-15-16)3-4-19-5-9(10,11)12/h3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid?
2-methyl-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid has a molecular weight of 282.22 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 103213479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).