[3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate

C14H9FN4O2 — CID 1157241

IUPAC[3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)c1ccc(F)cc1
InChIInChI=1S/C14H9FN4O2/c15-11-6-4-10(5-7-11)14(20)21-13-3-1-2-12(8-13)19-9-16-17-18-19/h1-9H
InChIKeyLIQCJICLTKXOIU-UHFFFAOYSA-N
MW284.25 g/mol
LogP2.02
Rot. Bonds3

About [3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate

[3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate (PubChem CID 1157241) has the molecular formula C14H9FN4O2 and a molecular weight of 284.25 g/mol. Its IUPAC name is [3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate
PubChem CID1157241
Molecular FormulaC14H9FN4O2
Molecular Weight284.25 g/mol
Exact Mass284.07
IUPAC Name[3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)c1ccc(F)cc1
InChIInChI=1S/C14H9FN4O2/c15-11-6-4-10(5-7-11)14(20)21-13-3-1-2-12(8-13)19-9-16-17-18-19/h1-9H
InChIKeyLIQCJICLTKXOIU-UHFFFAOYSA-N
XLogP2.02
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(tetrazol-1-yl)phenyl] 4-bromobenzoate
CID 26897094
[3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate
CID 4822212
[3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate
CID 769957
1-[3-[(4-fluorophenyl)methoxy]phenyl]tetrazole
CID 1157293
(2S)-N-(4-fluorophenyl)-2-[3-(tetrazol-1-yl)phenoxy]propanamide
CID 7705781
(3-carbamoylphenyl) 4-fluorobenzoate
CID 47175809
[4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate
CID 20896810
2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 1140135
(2S)-2-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 7026167
[3-(tetrazol-1-yl)phenyl] adamantane-1-carboxylate
CID 26822199
3-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 82513199
1-(4-fluorophenyl)tetrazole
CID 825628

Frequently Asked Questions

What is the IUPAC name of [3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate?
The IUPAC name of [3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate (CID 1157241) is [3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate.
What is the SMILES notation for [3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate?
The canonical SMILES for [3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate is O=C(Oc1cccc(-n2cnnn2)c1)c1ccc(F)cc1.
What is the InChIKey of [3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate?
The InChIKey is LIQCJICLTKXOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN4O2/c15-11-6-4-10(5-7-11)14(20)21-13-3-1-2-12(8-13)19-9-16-17-18-19/h1-9H.
What are the key properties of [3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate?
[3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate has a molecular weight of 284.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate is sourced from PubChem (CID 1157241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).