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

C13H14F2N4O2 — CID 79813158

IUPAC2-[5-(2,5-difluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)n1nnnc1-c1cc(F)ccc1F
InChIInChI=1S/C13H14F2N4O2/c1-3-13(4-2,12(20)21)19-11(16-17-18-19)9-7-8(14)5-6-10(9)15/h5-7H,3-4H2,1-2H3,(H,20,21)
InChIKeyRVVXCBDQCFMCOA-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.22
Rot. Bonds5

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

2-[5-(2,5-difluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid (PubChem CID 79813158) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[5-(2,5-difluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[5-(2,5-difluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid
PubChem CID79813158
Molecular FormulaC13H14F2N4O2
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name2-[5-(2,5-difluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)n1nnnc1-c1cc(F)ccc1F
InChIInChI=1S/C13H14F2N4O2/c1-3-13(4-2,12(20)21)19-11(16-17-18-19)9-7-8(14)5-6-10(9)15/h5-7H,3-4H2,1-2H3,(H,20,21)
InChIKeyRVVXCBDQCFMCOA-UHFFFAOYSA-N
XLogP2.22
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-difluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid?
The IUPAC name of 2-[5-(2,5-difluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid (CID 79813158) is 2-[5-(2,5-difluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[5-(2,5-difluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[5-(2,5-difluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid is CCC(CC)(C(=O)O)n1nnnc1-c1cc(F)ccc1F.
What is the InChIKey of 2-[5-(2,5-difluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid?
The InChIKey is RVVXCBDQCFMCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2/c1-3-13(4-2,12(20)21)19-11(16-17-18-19)9-7-8(14)5-6-10(9)15/h5-7H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 2-[5-(2,5-difluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid?
2-[5-(2,5-difluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid has a molecular weight of 296.28 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5-difluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid is sourced from PubChem (CID 79813158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).