4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoic acid

C11H11FN4O3 — CID 139364238

IUPAC4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC(F)Cn2cnnn2)cc1
InChIInChI=1S/C11H11FN4O3/c12-9(5-16-7-13-14-15-16)6-19-10-3-1-8(2-4-10)11(17)18/h1-4,7,9H,5-6H2,(H,17,18)
InChIKeyDIAFZHJBNMYEFQ-UHFFFAOYSA-N
MW266.23 g/mol
LogP0.79
Rot. Bonds6

About 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoic acid

4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoic acid (PubChem CID 139364238) has the molecular formula C11H11FN4O3 and a molecular weight of 266.23 g/mol. Its IUPAC name is 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoic acid
PubChem CID139364238
Molecular FormulaC11H11FN4O3
Molecular Weight266.23 g/mol
Exact Mass266.08
IUPAC Name4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC(F)Cn2cnnn2)cc1
InChIInChI=1S/C11H11FN4O3/c12-9(5-16-7-13-14-15-16)6-19-10-3-1-8(2-4-10)11(17)18/h1-4,7,9H,5-6H2,(H,17,18)
InChIKeyDIAFZHJBNMYEFQ-UHFFFAOYSA-N
XLogP0.79
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoic acid?
The IUPAC name of 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoic acid (CID 139364238) is 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoic acid.
What is the SMILES notation for 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoic acid?
The canonical SMILES for 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoic acid is O=C(O)c1ccc(OCC(F)Cn2cnnn2)cc1.
What is the InChIKey of 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoic acid?
The InChIKey is DIAFZHJBNMYEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O3/c12-9(5-16-7-13-14-15-16)6-19-10-3-1-8(2-4-10)11(17)18/h1-4,7,9H,5-6H2,(H,17,18).
What are the key properties of 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoic acid?
4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoic acid has a molecular weight of 266.23 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoic acid is sourced from PubChem (CID 139364238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).