1-[(4-ethynyl-3-fluorophenyl)methyl]azetidine-3-carbaldehyde

C13H12FNO — CID 88563041

IUPAC1-[(4-ethynyl-3-fluorophenyl)methyl]azetidine-3-carbaldehyde
SMILESC#Cc1ccc(CN2CC(C=O)C2)cc1F
InChIInChI=1S/C13H12FNO/c1-2-12-4-3-10(5-13(12)14)6-15-7-11(8-15)9-16/h1,3-5,9,11H,6-8H2
InChIKeyIOGLMKSQBYFHQZ-UHFFFAOYSA-N
MW217.24 g/mol
LogP1.44
Rot. Bonds3

About 1-[(4-ethynyl-3-fluorophenyl)methyl]azetidine-3-carbaldehyde

1-[(4-ethynyl-3-fluorophenyl)methyl]azetidine-3-carbaldehyde (PubChem CID 88563041) has the molecular formula C13H12FNO and a molecular weight of 217.24 g/mol. Its IUPAC name is 1-[(4-ethynyl-3-fluorophenyl)methyl]azetidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[(4-ethynyl-3-fluorophenyl)methyl]azetidine-3-carbaldehyde
PubChem CID88563041
Molecular FormulaC13H12FNO
Molecular Weight217.24 g/mol
Exact Mass217.09
IUPAC Name1-[(4-ethynyl-3-fluorophenyl)methyl]azetidine-3-carbaldehyde
SMILESC#Cc1ccc(CN2CC(C=O)C2)cc1F
InChIInChI=1S/C13H12FNO/c1-2-12-4-3-10(5-13(12)14)6-15-7-11(8-15)9-16/h1,3-5,9,11H,6-8H2
InChIKeyIOGLMKSQBYFHQZ-UHFFFAOYSA-N
XLogP1.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethynyl-3-fluorophenyl)methyl]azetidine-3-carbaldehyde?
The IUPAC name of 1-[(4-ethynyl-3-fluorophenyl)methyl]azetidine-3-carbaldehyde (CID 88563041) is 1-[(4-ethynyl-3-fluorophenyl)methyl]azetidine-3-carbaldehyde.
What is the SMILES notation for 1-[(4-ethynyl-3-fluorophenyl)methyl]azetidine-3-carbaldehyde?
The canonical SMILES for 1-[(4-ethynyl-3-fluorophenyl)methyl]azetidine-3-carbaldehyde is C#Cc1ccc(CN2CC(C=O)C2)cc1F.
What is the InChIKey of 1-[(4-ethynyl-3-fluorophenyl)methyl]azetidine-3-carbaldehyde?
The InChIKey is IOGLMKSQBYFHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO/c1-2-12-4-3-10(5-13(12)14)6-15-7-11(8-15)9-16/h1,3-5,9,11H,6-8H2.
What are the key properties of 1-[(4-ethynyl-3-fluorophenyl)methyl]azetidine-3-carbaldehyde?
1-[(4-ethynyl-3-fluorophenyl)methyl]azetidine-3-carbaldehyde has a molecular weight of 217.24 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethynyl-3-fluorophenyl)methyl]azetidine-3-carbaldehyde is sourced from PubChem (CID 88563041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).