3-(4-fluorophenyl)-1,4,2-dioxazole-5-carbaldehyde

C9H6FNO3 — CID 175121706

IUPAC3-(4-fluorophenyl)-1,4,2-dioxazole-5-carbaldehyde
SMILESO=CC1ON=C(c2ccc(F)cc2)O1
InChIInChI=1S/C9H6FNO3/c10-7-3-1-6(2-4-7)9-11-14-8(5-12)13-9/h1-5,8H
InChIKeyRCYRFUCGEKIZII-UHFFFAOYSA-N
MW195.15 g/mol
LogP1.06
Rot. Bonds2

About 3-(4-fluorophenyl)-1,4,2-dioxazole-5-carbaldehyde

3-(4-fluorophenyl)-1,4,2-dioxazole-5-carbaldehyde (PubChem CID 175121706) has the molecular formula C9H6FNO3 and a molecular weight of 195.15 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1,4,2-dioxazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1,4,2-dioxazole-5-carbaldehyde
PubChem CID175121706
Molecular FormulaC9H6FNO3
Molecular Weight195.15 g/mol
Exact Mass195.03
IUPAC Name3-(4-fluorophenyl)-1,4,2-dioxazole-5-carbaldehyde
SMILESO=CC1ON=C(c2ccc(F)cc2)O1
InChIInChI=1S/C9H6FNO3/c10-7-3-1-6(2-4-7)9-11-14-8(5-12)13-9/h1-5,8H
InChIKeyRCYRFUCGEKIZII-UHFFFAOYSA-N
XLogP1.06
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.15
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1,4,2-dioxazole-5-carbaldehyde?
The IUPAC name of 3-(4-fluorophenyl)-1,4,2-dioxazole-5-carbaldehyde (CID 175121706) is 3-(4-fluorophenyl)-1,4,2-dioxazole-5-carbaldehyde.
What is the SMILES notation for 3-(4-fluorophenyl)-1,4,2-dioxazole-5-carbaldehyde?
The canonical SMILES for 3-(4-fluorophenyl)-1,4,2-dioxazole-5-carbaldehyde is O=CC1ON=C(c2ccc(F)cc2)O1.
What is the InChIKey of 3-(4-fluorophenyl)-1,4,2-dioxazole-5-carbaldehyde?
The InChIKey is RCYRFUCGEKIZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO3/c10-7-3-1-6(2-4-7)9-11-14-8(5-12)13-9/h1-5,8H.
What are the key properties of 3-(4-fluorophenyl)-1,4,2-dioxazole-5-carbaldehyde?
3-(4-fluorophenyl)-1,4,2-dioxazole-5-carbaldehyde has a molecular weight of 195.15 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1,4,2-dioxazole-5-carbaldehyde is sourced from PubChem (CID 175121706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).