3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid

C12H13FN4O3 — CID 81284835

IUPAC3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCOc1cc(-c2nnnn2CC(C)C(=O)O)ccc1F
InChIInChI=1S/C12H13FN4O3/c1-7(12(18)19)6-17-11(14-15-16-17)8-3-4-9(13)10(5-8)20-2/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyZTZRGEDRUFKCIJ-UHFFFAOYSA-N
MW280.26 g/mol
LogP1.21
Rot. Bonds5

About 3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid

3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid (PubChem CID 81284835) has the molecular formula C12H13FN4O3 and a molecular weight of 280.26 g/mol. Its IUPAC name is 3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid
PubChem CID81284835
Molecular FormulaC12H13FN4O3
Molecular Weight280.26 g/mol
Exact Mass280.10
IUPAC Name3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCOc1cc(-c2nnnn2CC(C)C(=O)O)ccc1F
InChIInChI=1S/C12H13FN4O3/c1-7(12(18)19)6-17-11(14-15-16-17)8-3-4-9(13)10(5-8)20-2/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyZTZRGEDRUFKCIJ-UHFFFAOYSA-N
XLogP1.21
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid (CID 81284835) is 3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid is COc1cc(-c2nnnn2CC(C)C(=O)O)ccc1F.
What is the InChIKey of 3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is ZTZRGEDRUFKCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O3/c1-7(12(18)19)6-17-11(14-15-16-17)8-3-4-9(13)10(5-8)20-2/h3-5,7H,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 280.26 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 81284835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).