4-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-3-methylbutanoic acid

C13H15FN4O2 — CID 81071528

IUPAC4-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-3-methylbutanoic acid
SMILESCc1ccc(F)c(-c2nnnn2CC(C)CC(=O)O)c1
InChIInChI=1S/C13H15FN4O2/c1-8-3-4-11(14)10(5-8)13-15-16-17-18(13)7-9(2)6-12(19)20/h3-5,9H,6-7H2,1-2H3,(H,19,20)
InChIKeyRLXMYNGVXGVUQB-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.90
Rot. Bonds5

About 4-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-3-methylbutanoic acid

4-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-3-methylbutanoic acid (PubChem CID 81071528) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 4-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-3-methylbutanoic acid
PubChem CID81071528
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name4-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-3-methylbutanoic acid
SMILESCc1ccc(F)c(-c2nnnn2CC(C)CC(=O)O)c1
InChIInChI=1S/C13H15FN4O2/c1-8-3-4-11(14)10(5-8)13-15-16-17-18(13)7-9(2)6-12(19)20/h3-5,9H,6-7H2,1-2H3,(H,19,20)
InChIKeyRLXMYNGVXGVUQB-UHFFFAOYSA-N
XLogP1.90
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-3-methylbutanoic acid (CID 81071528) is 4-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-3-methylbutanoic acid is Cc1ccc(F)c(-c2nnnn2CC(C)CC(=O)O)c1.
What is the InChIKey of 4-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-3-methylbutanoic acid?
The InChIKey is RLXMYNGVXGVUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-8-3-4-11(14)10(5-8)13-15-16-17-18(13)7-9(2)6-12(19)20/h3-5,9H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 4-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-3-methylbutanoic acid?
4-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-3-methylbutanoic acid has a molecular weight of 278.29 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 81071528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).