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

C13H15FN4O3 — CID 102885720

IUPAC3-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2nnnn2CC(C)(C)C(=O)O)c(F)c1
InChIInChI=1S/C13H15FN4O3/c1-13(2,12(19)20)7-18-11(15-16-17-18)9-5-4-8(21-3)6-10(9)14/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyUNIBOLSWYPALLG-UHFFFAOYSA-N
MW294.29 g/mol
LogP1.60
Rot. Bonds5

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

3-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 102885720) has the molecular formula C13H15FN4O3 and a molecular weight of 294.29 g/mol. Its IUPAC name is 3-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
PubChem CID102885720
Molecular FormulaC13H15FN4O3
Molecular Weight294.29 g/mol
Exact Mass294.11
IUPAC Name3-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2nnnn2CC(C)(C)C(=O)O)c(F)c1
InChIInChI=1S/C13H15FN4O3/c1-13(2,12(19)20)7-18-11(15-16-17-18)9-5-4-8(21-3)6-10(9)14/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyUNIBOLSWYPALLG-UHFFFAOYSA-N
XLogP1.60
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(2,4-difluorophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429102
2-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 102885707
3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 107942147
3-[5-(3-fluorophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 113308371
3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429233
2-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]acetic acid
CID 66042372
2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid
CID 112735739
3-[5-(2-ethyl-5-methylpyrazol-3-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429183
3-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429274
3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429084
4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297395
3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 107526435

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid (CID 102885720) is 3-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid is COc1ccc(-c2nnnn2CC(C)(C)C(=O)O)c(F)c1.
What is the InChIKey of 3-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is UNIBOLSWYPALLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O3/c1-13(2,12(19)20)7-18-11(15-16-17-18)9-5-4-8(21-3)6-10(9)14/h4-6H,7H2,1-3H3,(H,19,20).
What are the key properties of 3-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
3-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 294.29 g/mol, XLogP of 1.60, 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-4-methoxyphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 102885720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).