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

C10H15F3N4O3 — CID 103213505

IUPAC3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1CCOCC(F)(F)F
InChIInChI=1S/C10H15F3N4O3/c1-7(4-9(18)19)5-17-8(14-15-16-17)2-3-20-6-10(11,12)13/h7H,2-6H2,1H3,(H,18,19)
InChIKeyPXYFIKRMMQRFJU-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.91
Rot. Bonds8

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

3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid (PubChem CID 103213505) has the molecular formula C10H15F3N4O3 and a molecular weight of 296.25 g/mol. Its IUPAC name is 3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid
PubChem CID103213505
Molecular FormulaC10H15F3N4O3
Molecular Weight296.25 g/mol
Exact Mass296.11
IUPAC Name3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1CCOCC(F)(F)F
InChIInChI=1S/C10H15F3N4O3/c1-7(4-9(18)19)5-17-8(14-15-16-17)2-3-20-6-10(11,12)13/h7H,2-6H2,1H3,(H,18,19)
InChIKeyPXYFIKRMMQRFJU-UHFFFAOYSA-N
XLogP0.91
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.91
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 3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid (CID 103213505) is 3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid is CC(CC(=O)O)Cn1nnnc1CCOCC(F)(F)F.
What is the InChIKey of 3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid?
The InChIKey is PXYFIKRMMQRFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O3/c1-7(4-9(18)19)5-17-8(14-15-16-17)2-3-20-6-10(11,12)13/h7H,2-6H2,1H3,(H,18,19).
What are the key properties of 3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid?
3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid has a molecular weight of 296.25 g/mol, XLogP of 0.91, 8 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-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 103213505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).