3-[5-(2-fluoro-6-methoxyphenyl)tetrazol-1-yl]butanoic acid

C12H13FN4O3 — CID 66043426

IUPAC3-[5-(2-fluoro-6-methoxyphenyl)tetrazol-1-yl]butanoic acid
SMILESCOc1cccc(F)c1-c1nnnn1C(C)CC(=O)O
InChIInChI=1S/C12H13FN4O3/c1-7(6-10(18)19)17-12(14-15-16-17)11-8(13)4-3-5-9(11)20-2/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyPSUXNSOYUKOENC-UHFFFAOYSA-N
MW280.26 g/mol
LogP1.52
Rot. Bonds5

About 3-[5-(2-fluoro-6-methoxyphenyl)tetrazol-1-yl]butanoic acid

3-[5-(2-fluoro-6-methoxyphenyl)tetrazol-1-yl]butanoic acid (PubChem CID 66043426) has the molecular formula C12H13FN4O3 and a molecular weight of 280.26 g/mol. Its IUPAC name is 3-[5-(2-fluoro-6-methoxyphenyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(2-fluoro-6-methoxyphenyl)tetrazol-1-yl]butanoic acid
PubChem CID66043426
Molecular FormulaC12H13FN4O3
Molecular Weight280.26 g/mol
Exact Mass280.10
IUPAC Name3-[5-(2-fluoro-6-methoxyphenyl)tetrazol-1-yl]butanoic acid
SMILESCOc1cccc(F)c1-c1nnnn1C(C)CC(=O)O
InChIInChI=1S/C12H13FN4O3/c1-7(6-10(18)19)17-12(14-15-16-17)11-8(13)4-3-5-9(11)20-2/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyPSUXNSOYUKOENC-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-(2-fluoro-6-methoxyphenyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-[5-(2-fluoro-6-methoxyphenyl)tetrazol-1-yl]butanoic acid (CID 66043426) is 3-[5-(2-fluoro-6-methoxyphenyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-(2-fluoro-6-methoxyphenyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-(2-fluoro-6-methoxyphenyl)tetrazol-1-yl]butanoic acid is COc1cccc(F)c1-c1nnnn1C(C)CC(=O)O.
What is the InChIKey of 3-[5-(2-fluoro-6-methoxyphenyl)tetrazol-1-yl]butanoic acid?
The InChIKey is PSUXNSOYUKOENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O3/c1-7(6-10(18)19)17-12(14-15-16-17)11-8(13)4-3-5-9(11)20-2/h3-5,7H,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-(2-fluoro-6-methoxyphenyl)tetrazol-1-yl]butanoic acid?
3-[5-(2-fluoro-6-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-(2-fluoro-6-methoxyphenyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66043426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).