2-methyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid

C9H13F3N4O3 — CID 103213487

IUPAC2-methyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid
SMILESCC(Cn1nnnc1CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3N4O3/c1-6(8(17)18)4-16-7(13-14-15-16)2-3-19-5-9(10,11)12/h6H,2-5H2,1H3,(H,17,18)
InChIKeyDICNRHJCLCRXQE-UHFFFAOYSA-N
MW282.22 g/mol
LogP0.52
Rot. Bonds7

About 2-methyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid

2-methyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid (PubChem CID 103213487) has the molecular formula C9H13F3N4O3 and a molecular weight of 282.22 g/mol. Its IUPAC name is 2-methyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid
PubChem CID103213487
Molecular FormulaC9H13F3N4O3
Molecular Weight282.22 g/mol
Exact Mass282.09
IUPAC Name2-methyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid
SMILESCC(Cn1nnnc1CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3N4O3/c1-6(8(17)18)4-16-7(13-14-15-16)2-3-19-5-9(10,11)12/h6H,2-5H2,1H3,(H,17,18)
InChIKeyDICNRHJCLCRXQE-UHFFFAOYSA-N
XLogP0.52
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 ≤ 50.52
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-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid (CID 103213487) is 2-methyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid is CC(Cn1nnnc1CCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid?
The InChIKey is DICNRHJCLCRXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O3/c1-6(8(17)18)4-16-7(13-14-15-16)2-3-19-5-9(10,11)12/h6H,2-5H2,1H3,(H,17,18).
What are the key properties of 2-methyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid?
2-methyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid has a molecular weight of 282.22 g/mol, XLogP of 0.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 103213487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).