7-fluoro-2,1-benzoxazole-3-carbaldehyde

C8H4FNO2 — CID 105432541

IUPAC7-fluoro-2,1-benzoxazole-3-carbaldehyde
SMILESO=Cc1onc2c(F)cccc12
InChIInChI=1S/C8H4FNO2/c9-6-3-1-2-5-7(4-11)12-10-8(5)6/h1-4H
InChIKeyWDCKOBPCBOKYJU-UHFFFAOYSA-N
MW165.12 g/mol
LogP1.78
Rot. Bonds1

About 7-fluoro-2,1-benzoxazole-3-carbaldehyde

7-fluoro-2,1-benzoxazole-3-carbaldehyde (PubChem CID 105432541) has the molecular formula C8H4FNO2 and a molecular weight of 165.12 g/mol. Its IUPAC name is 7-fluoro-2,1-benzoxazole-3-carbaldehyde.

Molecular Properties

Compound Name7-fluoro-2,1-benzoxazole-3-carbaldehyde
PubChem CID105432541
Molecular FormulaC8H4FNO2
Molecular Weight165.12 g/mol
Exact Mass165.02
IUPAC Name7-fluoro-2,1-benzoxazole-3-carbaldehyde
SMILESO=Cc1onc2c(F)cccc12
InChIInChI=1S/C8H4FNO2/c9-6-3-1-2-5-7(4-11)12-10-8(5)6/h1-4H
InChIKeyWDCKOBPCBOKYJU-UHFFFAOYSA-N
XLogP1.78
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.12
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2,1-benzoxazole-3-carbaldehyde?
The IUPAC name of 7-fluoro-2,1-benzoxazole-3-carbaldehyde (CID 105432541) is 7-fluoro-2,1-benzoxazole-3-carbaldehyde.
What is the SMILES notation for 7-fluoro-2,1-benzoxazole-3-carbaldehyde?
The canonical SMILES for 7-fluoro-2,1-benzoxazole-3-carbaldehyde is O=Cc1onc2c(F)cccc12.
What is the InChIKey of 7-fluoro-2,1-benzoxazole-3-carbaldehyde?
The InChIKey is WDCKOBPCBOKYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FNO2/c9-6-3-1-2-5-7(4-11)12-10-8(5)6/h1-4H.
What are the key properties of 7-fluoro-2,1-benzoxazole-3-carbaldehyde?
7-fluoro-2,1-benzoxazole-3-carbaldehyde has a molecular weight of 165.12 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2,1-benzoxazole-3-carbaldehyde is sourced from PubChem (CID 105432541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).