2-[5-(3,5-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid

C12H12F2N4O2 — CID 79788966

IUPAC2-[5-(3,5-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)n1nnnc1-c1cc(F)cc(F)c1
InChIInChI=1S/C12H12F2N4O2/c1-3-12(2,11(19)20)18-10(15-16-17-18)7-4-8(13)6-9(14)5-7/h4-6H,3H2,1-2H3,(H,19,20)
InChIKeyQBAPBZQLDBGATM-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.83
Rot. Bonds4

About 2-[5-(3,5-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid

2-[5-(3,5-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 79788966) has the molecular formula C12H12F2N4O2 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[5-(3,5-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[5-(3,5-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID79788966
Molecular FormulaC12H12F2N4O2
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2-[5-(3,5-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)n1nnnc1-c1cc(F)cc(F)c1
InChIInChI=1S/C12H12F2N4O2/c1-3-12(2,11(19)20)18-10(15-16-17-18)7-4-8(13)6-9(14)5-7/h4-6H,3H2,1-2H3,(H,19,20)
InChIKeyQBAPBZQLDBGATM-UHFFFAOYSA-N
XLogP1.83
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4-fluorophenyl)-1H-tetrazol-1-yl]acetic acid
CID 972758
2-(5-phenyl-1H-1,2,3,4-tetrazol-1-yl)acetic acid
CID 674507
Methyl 2-[5-(4-fluorophenyl)tetrazol-1-yl]acetate
CID 15007251
Methyl 2-[5-(3-fluorophenyl)tetrazol-1-yl]acetate
CID 15007281
Ethyl 2-[5-(3-fluorophenyl)tetrazol-1-yl]acetate
CID 15007313
2-[5-(3-Fluorophenyl)tetrazol-1-yl]acetic acid
CID 15007314
[5-(3-Trifluoromethylphenyl)tetrazol-1-yl] acetic acid
CID 15007324
2-[5-(4-Fluorophenyl)tetrazol-1-yl]acetate
CID 7162463
2-[5-(3-Fluorophenyl)tetrazol-1-yl]acetate
CID 23173692
3-[5-(3,4-Difluorophenyl)tetrazol-1-yl]propanoic acid
CID 65813768
4-[5-(2-Fluorophenyl)tetrazol-1-yl]butanoic acid
CID 65814546
4-[5-(3-Fluorophenyl)tetrazol-1-yl]butanoic acid
CID 65814547

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 2-[5-(3,5-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid (CID 79788966) is 2-[5-(3,5-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[5-(3,5-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 2-[5-(3,5-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid is CCC(C)(C(=O)O)n1nnnc1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-[5-(3,5-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is QBAPBZQLDBGATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2/c1-3-12(2,11(19)20)18-10(15-16-17-18)7-4-8(13)6-9(14)5-7/h4-6H,3H2,1-2H3,(H,19,20).
What are the key properties of 2-[5-(3,5-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
2-[5-(3,5-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 282.25 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 79788966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).