3-[5-(4-chloro-3-fluorophenyl)tetrazol-1-yl]-4-methylpentanoic acid

C13H14ClFN4O2 — CID 107995375

IUPAC3-[5-(4-chloro-3-fluorophenyl)tetrazol-1-yl]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)n1nnnc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H14ClFN4O2/c1-7(2)11(6-12(20)21)19-13(16-17-18-19)8-3-4-9(14)10(15)5-8/h3-5,7,11H,6H2,1-2H3,(H,20,21)
InChIKeyGJSJGEXXYHQSRM-UHFFFAOYSA-N
MW312.73 g/mol
LogP2.80
Rot. Bonds5

About 3-[5-(4-chloro-3-fluorophenyl)tetrazol-1-yl]-4-methylpentanoic acid

3-[5-(4-chloro-3-fluorophenyl)tetrazol-1-yl]-4-methylpentanoic acid (PubChem CID 107995375) has the molecular formula C13H14ClFN4O2 and a molecular weight of 312.73 g/mol. Its IUPAC name is 3-[5-(4-chloro-3-fluorophenyl)tetrazol-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[5-(4-chloro-3-fluorophenyl)tetrazol-1-yl]-4-methylpentanoic acid
PubChem CID107995375
Molecular FormulaC13H14ClFN4O2
Molecular Weight312.73 g/mol
Exact Mass312.08
IUPAC Name3-[5-(4-chloro-3-fluorophenyl)tetrazol-1-yl]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)n1nnnc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H14ClFN4O2/c1-7(2)11(6-12(20)21)19-13(16-17-18-19)8-3-4-9(14)10(15)5-8/h3-5,7,11H,6H2,1-2H3,(H,20,21)
InChIKeyGJSJGEXXYHQSRM-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chloro-3-fluorophenyl)tetrazol-1-yl]-4-methylpentanoic acid?
The IUPAC name of 3-[5-(4-chloro-3-fluorophenyl)tetrazol-1-yl]-4-methylpentanoic acid (CID 107995375) is 3-[5-(4-chloro-3-fluorophenyl)tetrazol-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for 3-[5-(4-chloro-3-fluorophenyl)tetrazol-1-yl]-4-methylpentanoic acid?
The canonical SMILES for 3-[5-(4-chloro-3-fluorophenyl)tetrazol-1-yl]-4-methylpentanoic acid is CC(C)C(CC(=O)O)n1nnnc1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-[5-(4-chloro-3-fluorophenyl)tetrazol-1-yl]-4-methylpentanoic acid?
The InChIKey is GJSJGEXXYHQSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O2/c1-7(2)11(6-12(20)21)19-13(16-17-18-19)8-3-4-9(14)10(15)5-8/h3-5,7,11H,6H2,1-2H3,(H,20,21).
What are the key properties of 3-[5-(4-chloro-3-fluorophenyl)tetrazol-1-yl]-4-methylpentanoic acid?
3-[5-(4-chloro-3-fluorophenyl)tetrazol-1-yl]-4-methylpentanoic acid has a molecular weight of 312.73 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chloro-3-fluorophenyl)tetrazol-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 107995375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).