4-(5-cyclopentyltetrazol-1-yl)-3-fluorobenzoic acid

C13H13FN4O2 — CID 63189835

IUPAC4-(5-cyclopentyltetrazol-1-yl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2C2CCCC2)c(F)c1
InChIInChI=1S/C13H13FN4O2/c14-10-7-9(13(19)20)5-6-11(10)18-12(15-16-17-18)8-3-1-2-4-8/h5-8H,1-4H2,(H,19,20)
InChIKeyBILUQBKRIBEHKV-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.16
Rot. Bonds3

About 4-(5-cyclopentyltetrazol-1-yl)-3-fluorobenzoic acid

4-(5-cyclopentyltetrazol-1-yl)-3-fluorobenzoic acid (PubChem CID 63189835) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is 4-(5-cyclopentyltetrazol-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(5-cyclopentyltetrazol-1-yl)-3-fluorobenzoic acid
PubChem CID63189835
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC Name4-(5-cyclopentyltetrazol-1-yl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2C2CCCC2)c(F)c1
InChIInChI=1S/C13H13FN4O2/c14-10-7-9(13(19)20)5-6-11(10)18-12(15-16-17-18)8-3-1-2-4-8/h5-8H,1-4H2,(H,19,20)
InChIKeyBILUQBKRIBEHKV-UHFFFAOYSA-N
XLogP2.16
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclopentyltetrazol-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 4-(5-cyclopentyltetrazol-1-yl)-3-fluorobenzoic acid (CID 63189835) is 4-(5-cyclopentyltetrazol-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(5-cyclopentyltetrazol-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(5-cyclopentyltetrazol-1-yl)-3-fluorobenzoic acid is O=C(O)c1ccc(-n2nnnc2C2CCCC2)c(F)c1.
What is the InChIKey of 4-(5-cyclopentyltetrazol-1-yl)-3-fluorobenzoic acid?
The InChIKey is BILUQBKRIBEHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c14-10-7-9(13(19)20)5-6-11(10)18-12(15-16-17-18)8-3-1-2-4-8/h5-8H,1-4H2,(H,19,20).
What are the key properties of 4-(5-cyclopentyltetrazol-1-yl)-3-fluorobenzoic acid?
4-(5-cyclopentyltetrazol-1-yl)-3-fluorobenzoic acid has a molecular weight of 276.27 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclopentyltetrazol-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 63189835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).