3-(2-chloro-5-fluoro-4-methylphenyl)oxetane-3-carbaldehyde

C11H10ClFO2 — CID 116872429

IUPAC3-(2-chloro-5-fluoro-4-methylphenyl)oxetane-3-carbaldehyde
SMILESCc1cc(Cl)c(C2(C=O)COC2)cc1F
InChIInChI=1S/C11H10ClFO2/c1-7-2-9(12)8(3-10(7)13)11(4-14)5-15-6-11/h2-4H,5-6H2,1H3
InChIKeyRBLSJIKWSKNQGZ-UHFFFAOYSA-N
MW228.65 g/mol
LogP2.25
Rot. Bonds2

About 3-(2-chloro-5-fluoro-4-methylphenyl)oxetane-3-carbaldehyde

3-(2-chloro-5-fluoro-4-methylphenyl)oxetane-3-carbaldehyde (PubChem CID 116872429) has the molecular formula C11H10ClFO2 and a molecular weight of 228.65 g/mol. Its IUPAC name is 3-(2-chloro-5-fluoro-4-methylphenyl)oxetane-3-carbaldehyde.

Molecular Properties

Compound Name3-(2-chloro-5-fluoro-4-methylphenyl)oxetane-3-carbaldehyde
PubChem CID116872429
Molecular FormulaC11H10ClFO2
Molecular Weight228.65 g/mol
Exact Mass228.04
IUPAC Name3-(2-chloro-5-fluoro-4-methylphenyl)oxetane-3-carbaldehyde
SMILESCc1cc(Cl)c(C2(C=O)COC2)cc1F
InChIInChI=1S/C11H10ClFO2/c1-7-2-9(12)8(3-10(7)13)11(4-14)5-15-6-11/h2-4H,5-6H2,1H3
InChIKeyRBLSJIKWSKNQGZ-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.65
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-chloro-5-fluoro-4-methylphenyl)oxetane-3-carbaldehyde?
The IUPAC name of 3-(2-chloro-5-fluoro-4-methylphenyl)oxetane-3-carbaldehyde (CID 116872429) is 3-(2-chloro-5-fluoro-4-methylphenyl)oxetane-3-carbaldehyde.
What is the SMILES notation for 3-(2-chloro-5-fluoro-4-methylphenyl)oxetane-3-carbaldehyde?
The canonical SMILES for 3-(2-chloro-5-fluoro-4-methylphenyl)oxetane-3-carbaldehyde is Cc1cc(Cl)c(C2(C=O)COC2)cc1F.
What is the InChIKey of 3-(2-chloro-5-fluoro-4-methylphenyl)oxetane-3-carbaldehyde?
The InChIKey is RBLSJIKWSKNQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO2/c1-7-2-9(12)8(3-10(7)13)11(4-14)5-15-6-11/h2-4H,5-6H2,1H3.
What are the key properties of 3-(2-chloro-5-fluoro-4-methylphenyl)oxetane-3-carbaldehyde?
3-(2-chloro-5-fluoro-4-methylphenyl)oxetane-3-carbaldehyde has a molecular weight of 228.65 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluoro-4-methylphenyl)oxetane-3-carbaldehyde is sourced from PubChem (CID 116872429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).