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

C14H9FN4O2 — CID 2640862

IUPAC[4-(tetrazol-1-yl)phenyl] 4-fluorobenzoate
SMILESO=C(Oc1ccc(-n2cnnn2)cc1)c1ccc(F)cc1
InChIInChI=1S/C14H9FN4O2/c15-11-3-1-10(2-4-11)14(20)21-13-7-5-12(6-8-13)19-9-16-17-18-19/h1-9H
InChIKeyXXKVBSDDEZRHEA-UHFFFAOYSA-N
MW284.25 g/mol
LogP2.02
Rot. Bonds3

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

[4-(tetrazol-1-yl)phenyl] 4-fluorobenzoate (PubChem CID 2640862) has the molecular formula C14H9FN4O2 and a molecular weight of 284.25 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] 4-fluorobenzoate
PubChem CID2640862
Molecular FormulaC14H9FN4O2
Molecular Weight284.25 g/mol
Exact Mass284.07
IUPAC Name[4-(tetrazol-1-yl)phenyl] 4-fluorobenzoate
SMILESO=C(Oc1ccc(-n2cnnn2)cc1)c1ccc(F)cc1
InChIInChI=1S/C14H9FN4O2/c15-11-3-1-10(2-4-11)14(20)21-13-7-5-12(6-8-13)19-9-16-17-18-19/h1-9H
InChIKeyXXKVBSDDEZRHEA-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

N-(4-ethoxyphenyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
CID 747770
N-(4-Methoxy-phenyl)-3-tetrazol-1-yl-benzamide
CID 644455
Cyclohexanecarboxylic acid 3-tetrazol-1-yl-phenyl ester
CID 647260
N-(4-ethoxyphenyl)-3-(1H-tetrazol-1-yl)benzamide
CID 648414
4-(1H-tetraazol-1-yl)phenyl benzoate
CID 856197
1-[4-Ethoxy-3-[[4-(tetrazol-1-yl)phenoxy]methyl]phenyl]ethanone
CID 2110332
1-[4-Methoxy-3-[[4-(tetrazol-1-yl)phenoxy]methyl]phenyl]ethanone
CID 2565652
3-(tetrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 9502972
2-(4-Fluorophenyl)-2-oxoethyl 3-(1H-tetrazol-1-yl)benzoate
CID 16514762
3-(1H-tetraazol-1-yl)phenyl 4-methylbenzoate
CID 856194
[3-(Tetrazol-1-yl)phenyl] 2-chlorobenzoate
CID 856195
4-Tetrazol-1-yl-benzoic acid phenyl ester
CID 646598

Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] 4-fluorobenzoate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] 4-fluorobenzoate (CID 2640862) is [4-(tetrazol-1-yl)phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] 4-fluorobenzoate is O=C(Oc1ccc(-n2cnnn2)cc1)c1ccc(F)cc1.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] 4-fluorobenzoate?
The InChIKey is XXKVBSDDEZRHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN4O2/c15-11-3-1-10(2-4-11)14(20)21-13-7-5-12(6-8-13)19-9-16-17-18-19/h1-9H.
What are the key properties of [4-(tetrazol-1-yl)phenyl] 4-fluorobenzoate?
[4-(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 [4-(tetrazol-1-yl)phenyl] 4-fluorobenzoate is sourced from PubChem (CID 2640862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).