2-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid

C13H14ClFN4O2 — CID 81252312

IUPAC2-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)n1nnnc1-c1cccc(Cl)c1F
InChIInChI=1S/C13H14ClFN4O2/c1-3-13(4-2,12(20)21)19-11(16-17-18-19)8-6-5-7-9(14)10(8)15/h5-7H,3-4H2,1-2H3,(H,20,21)
InChIKeyRDSHTKSFLBMZGB-UHFFFAOYSA-N
MW312.73 g/mol
LogP2.73
Rot. Bonds5

About 2-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid

2-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid (PubChem CID 81252312) has the molecular formula C13H14ClFN4O2 and a molecular weight of 312.73 g/mol. Its IUPAC name is 2-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid
PubChem CID81252312
Molecular FormulaC13H14ClFN4O2
Molecular Weight312.73 g/mol
Exact Mass312.08
IUPAC Name2-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)n1nnnc1-c1cccc(Cl)c1F
InChIInChI=1S/C13H14ClFN4O2/c1-3-13(4-2,12(20)21)19-11(16-17-18-19)8-6-5-7-9(14)10(8)15/h5-7H,3-4H2,1-2H3,(H,20,21)
InChIKeyRDSHTKSFLBMZGB-UHFFFAOYSA-N
XLogP2.73
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid?
The IUPAC name of 2-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid (CID 81252312) is 2-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid is CCC(CC)(C(=O)O)n1nnnc1-c1cccc(Cl)c1F.
What is the InChIKey of 2-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid?
The InChIKey is RDSHTKSFLBMZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O2/c1-3-13(4-2,12(20)21)19-11(16-17-18-19)8-6-5-7-9(14)10(8)15/h5-7H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 2-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid?
2-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid has a molecular weight of 312.73 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid is sourced from PubChem (CID 81252312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).