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

C12H13FN4O3 — CID 81284763

IUPAC3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]butanoic acid
SMILESCOc1cc(-c2nnnn2C(C)CC(=O)O)ccc1F
InChIInChI=1S/C12H13FN4O3/c1-7(5-11(18)19)17-12(14-15-16-17)8-3-4-9(13)10(6-8)20-2/h3-4,6-7H,5H2,1-2H3,(H,18,19)
InChIKeyIYHCLNSBYDPQLL-UHFFFAOYSA-N
MW280.26 g/mol
LogP1.52
Rot. Bonds5

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

3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]butanoic acid (PubChem CID 81284763) 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]butanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]butanoic acid
PubChem CID81284763
Molecular FormulaC12H13FN4O3
Molecular Weight280.26 g/mol
Exact Mass280.10
IUPAC Name3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]butanoic acid
SMILESCOc1cc(-c2nnnn2C(C)CC(=O)O)ccc1F
InChIInChI=1S/C12H13FN4O3/c1-7(5-11(18)19)17-12(14-15-16-17)8-3-4-9(13)10(6-8)20-2/h3-4,6-7H,5H2,1-2H3,(H,18,19)
InChIKeyIYHCLNSBYDPQLL-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
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]butanoic acid?
The IUPAC name of 3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]butanoic acid (CID 81284763) is 3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]butanoic acid is COc1cc(-c2nnnn2C(C)CC(=O)O)ccc1F.
What is the InChIKey of 3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]butanoic acid?
The InChIKey is IYHCLNSBYDPQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O3/c1-7(5-11(18)19)17-12(14-15-16-17)8-3-4-9(13)10(6-8)20-2/h3-4,6-7H,5H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]butanoic acid?
3-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]butanoic acid has a molecular weight of 280.26 g/mol, XLogP of 1.52, 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]butanoic acid is sourced from PubChem (CID 81284763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).