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

C12H13FN4O2 — CID 66046518

IUPAC3-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCc1ccc(F)c(-c2nnnn2CC(C)C(=O)O)c1
InChIInChI=1S/C12H13FN4O2/c1-7-3-4-10(13)9(5-7)11-14-15-16-17(11)6-8(2)12(18)19/h3-5,8H,6H2,1-2H3,(H,18,19)
InChIKeyLGVDAFUQFSEXPQ-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.51
Rot. Bonds4

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

3-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid (PubChem CID 66046518) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is 3-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
PubChem CID66046518
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC Name3-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCc1ccc(F)c(-c2nnnn2CC(C)C(=O)O)c1
InChIInChI=1S/C12H13FN4O2/c1-7-3-4-10(13)9(5-7)11-14-15-16-17(11)6-8(2)12(18)19/h3-5,8H,6H2,1-2H3,(H,18,19)
InChIKeyLGVDAFUQFSEXPQ-UHFFFAOYSA-N
XLogP1.51
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid (CID 66046518) is 3-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid is Cc1ccc(F)c(-c2nnnn2CC(C)C(=O)O)c1.
What is the InChIKey of 3-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is LGVDAFUQFSEXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c1-7-3-4-10(13)9(5-7)11-14-15-16-17(11)6-8(2)12(18)19/h3-5,8H,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
3-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 264.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 66046518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).