2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-2-ethylbutanoic acid

C12H20F2N4O3 — CID 103213520

IUPAC2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cn1nnnc1CCOCC(F)F)C(=O)O
InChIInChI=1S/C12H20F2N4O3/c1-3-12(4-2,11(19)20)8-18-10(15-16-17-18)5-6-21-7-9(13)14/h9H,3-8H2,1-2H3,(H,19,20)
InChIKeyAFFLROIZDGUOJO-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.39
Rot. Bonds10

About 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-2-ethylbutanoic acid

2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-2-ethylbutanoic acid (PubChem CID 103213520) has the molecular formula C12H20F2N4O3 and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-2-ethylbutanoic acid
PubChem CID103213520
Molecular FormulaC12H20F2N4O3
Molecular Weight306.31 g/mol
Exact Mass306.15
IUPAC Name2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cn1nnnc1CCOCC(F)F)C(=O)O
InChIInChI=1S/C12H20F2N4O3/c1-3-12(4-2,11(19)20)8-18-10(15-16-17-18)5-6-21-7-9(13)14/h9H,3-8H2,1-2H3,(H,19,20)
InChIKeyAFFLROIZDGUOJO-UHFFFAOYSA-N
XLogP1.39
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-2-ethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-2-ethylbutanoic acid (CID 103213520) is 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-2-ethylbutanoic acid is CCC(CC)(Cn1nnnc1CCOCC(F)F)C(=O)O.
What is the InChIKey of 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-2-ethylbutanoic acid?
The InChIKey is AFFLROIZDGUOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4O3/c1-3-12(4-2,11(19)20)8-18-10(15-16-17-18)5-6-21-7-9(13)14/h9H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-2-ethylbutanoic acid?
2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-2-ethylbutanoic acid has a molecular weight of 306.31 g/mol, XLogP of 1.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 103213520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).