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

C10H15F3N4O4 — CID 103213555

IUPAC3-methoxy-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid
SMILESCOC(CC(=O)O)Cn1nnnc1CCOCC(F)(F)F
InChIInChI=1S/C10H15F3N4O4/c1-20-7(4-9(18)19)5-17-8(14-15-16-17)2-3-21-6-10(11,12)13/h7H,2-6H2,1H3,(H,18,19)
InChIKeyOUJQTNPVUXSLQX-UHFFFAOYSA-N
MW312.25 g/mol
LogP0.28
Rot. Bonds9

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

3-methoxy-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid (PubChem CID 103213555) has the molecular formula C10H15F3N4O4 and a molecular weight of 312.25 g/mol. Its IUPAC name is 3-methoxy-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid
PubChem CID103213555
Molecular FormulaC10H15F3N4O4
Molecular Weight312.25 g/mol
Exact Mass312.10
IUPAC Name3-methoxy-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid
SMILESCOC(CC(=O)O)Cn1nnnc1CCOCC(F)(F)F
InChIInChI=1S/C10H15F3N4O4/c1-20-7(4-9(18)19)5-17-8(14-15-16-17)2-3-21-6-10(11,12)13/h7H,2-6H2,1H3,(H,18,19)
InChIKeyOUJQTNPVUXSLQX-UHFFFAOYSA-N
XLogP0.28
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-methoxy-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-methoxy-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid (CID 103213555) is 3-methoxy-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-methoxy-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid is COC(CC(=O)O)Cn1nnnc1CCOCC(F)(F)F.
What is the InChIKey of 3-methoxy-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid?
The InChIKey is OUJQTNPVUXSLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O4/c1-20-7(4-9(18)19)5-17-8(14-15-16-17)2-3-21-6-10(11,12)13/h7H,2-6H2,1H3,(H,18,19).
What are the key properties of 3-methoxy-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid?
3-methoxy-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid has a molecular weight of 312.25 g/mol, XLogP of 0.28, 9 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-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 103213555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).