1-[(2S)-2-fluoro-3-iodopropyl]triazole-4-carbaldehyde

C6H7FIN3O — CID 170101879

IUPAC1-[(2S)-2-fluoro-3-iodopropyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(C[C@H](F)CI)nn1
InChIInChI=1S/C6H7FIN3O/c7-5(1-8)2-11-3-6(4-12)9-10-11/h3-5H,1-2H2/t5-/m1/s1
InChIKeyPWBOPZMVEPNCLO-RXMQYKEDSA-N
MW283.04 g/mol
LogP0.86
Rot. Bonds4

About 1-[(2S)-2-fluoro-3-iodopropyl]triazole-4-carbaldehyde

1-[(2S)-2-fluoro-3-iodopropyl]triazole-4-carbaldehyde (PubChem CID 170101879) has the molecular formula C6H7FIN3O and a molecular weight of 283.04 g/mol. Its IUPAC name is 1-[(2S)-2-fluoro-3-iodopropyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2S)-2-fluoro-3-iodopropyl]triazole-4-carbaldehyde
PubChem CID170101879
Molecular FormulaC6H7FIN3O
Molecular Weight283.04 g/mol
Exact Mass282.96
IUPAC Name1-[(2S)-2-fluoro-3-iodopropyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(C[C@H](F)CI)nn1
InChIInChI=1S/C6H7FIN3O/c7-5(1-8)2-11-3-6(4-12)9-10-11/h3-5H,1-2H2/t5-/m1/s1
InChIKeyPWBOPZMVEPNCLO-RXMQYKEDSA-N
XLogP0.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-fluoro-3-iodopropyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[(2S)-2-fluoro-3-iodopropyl]triazole-4-carbaldehyde (CID 170101879) is 1-[(2S)-2-fluoro-3-iodopropyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2S)-2-fluoro-3-iodopropyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[(2S)-2-fluoro-3-iodopropyl]triazole-4-carbaldehyde is O=Cc1cn(C[C@H](F)CI)nn1.
What is the InChIKey of 1-[(2S)-2-fluoro-3-iodopropyl]triazole-4-carbaldehyde?
The InChIKey is PWBOPZMVEPNCLO-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H7FIN3O/c7-5(1-8)2-11-3-6(4-12)9-10-11/h3-5H,1-2H2/t5-/m1/s1.
What are the key properties of 1-[(2S)-2-fluoro-3-iodopropyl]triazole-4-carbaldehyde?
1-[(2S)-2-fluoro-3-iodopropyl]triazole-4-carbaldehyde has a molecular weight of 283.04 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-fluoro-3-iodopropyl]triazole-4-carbaldehyde is sourced from PubChem (CID 170101879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).