3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoic acid

C10H7FN4O2 — CID 67915366

IUPAC3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc(F)cc1)c1nn[nH]n1
InChIInChI=1S/C10H7FN4O2/c11-7-3-1-6(2-4-7)5-8(10(16)17)9-12-14-15-13-9/h1-5H,(H,16,17)(H,12,13,14,15)
InChIKeyZHRZPAQNJILYFO-UHFFFAOYSA-N
MW234.19 g/mol
LogP0.96
Rot. Bonds3

About 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoic acid

3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoic acid (PubChem CID 67915366) has the molecular formula C10H7FN4O2 and a molecular weight of 234.19 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoic acid
PubChem CID67915366
Molecular FormulaC10H7FN4O2
Molecular Weight234.19 g/mol
Exact Mass234.06
IUPAC Name3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc(F)cc1)c1nn[nH]n1
InChIInChI=1S/C10H7FN4O2/c11-7-3-1-6(2-4-7)5-8(10(16)17)9-12-14-15-13-9/h1-5H,(H,16,17)(H,12,13,14,15)
InChIKeyZHRZPAQNJILYFO-UHFFFAOYSA-N
XLogP0.96
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoic acid (CID 67915366) is 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoic acid is O=C(O)C(=Cc1ccc(F)cc1)c1nn[nH]n1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoic acid?
The InChIKey is ZHRZPAQNJILYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN4O2/c11-7-3-1-6(2-4-7)5-8(10(16)17)9-12-14-15-13-9/h1-5H,(H,16,17)(H,12,13,14,15).
What are the key properties of 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoic acid?
3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoic acid has a molecular weight of 234.19 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 67915366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).