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

C8H11F3N4O2 — CID 81072066

IUPAC3-methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1CC(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c1-5(2-7(16)17)4-15-6(12-13-14-15)3-8(9,10)11/h5H,2-4H2,1H3,(H,16,17)
InChIKeyZLRIXYVMXGBTTO-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.89
Rot. Bonds5

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

3-methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid (PubChem CID 81072066) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is 3-methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid
PubChem CID81072066
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name3-methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1CC(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c1-5(2-7(16)17)4-15-6(12-13-14-15)3-8(9,10)11/h5H,2-4H2,1H3,(H,16,17)
InChIKeyZLRIXYVMXGBTTO-UHFFFAOYSA-N
XLogP0.89
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid (CID 81072066) is 3-methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid is CC(CC(=O)O)Cn1nnnc1CC(F)(F)F.
What is the InChIKey of 3-methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid?
The InChIKey is ZLRIXYVMXGBTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c1-5(2-7(16)17)4-15-6(12-13-14-15)3-8(9,10)11/h5H,2-4H2,1H3,(H,16,17).
What are the key properties of 3-methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid?
3-methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid has a molecular weight of 252.20 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 81072066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).