5-fluoro-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbaldehyde

C8H9FN2O2 — CID 175965351

IUPAC5-fluoro-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbaldehyde
SMILESO=Cc1c(F)ncn1C[C@@H]1CCO1
InChIInChI=1S/C8H9FN2O2/c9-8-7(4-12)11(5-10-8)3-6-1-2-13-6/h4-6H,1-3H2/t6-/m0/s1
InChIKeyNIQAUBWFRFZNCW-LURJTMIESA-N
MW184.17 g/mol
LogP0.62
Rot. Bonds3

About 5-fluoro-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbaldehyde

5-fluoro-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbaldehyde (PubChem CID 175965351) has the molecular formula C8H9FN2O2 and a molecular weight of 184.17 g/mol. Its IUPAC name is 5-fluoro-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbaldehyde
PubChem CID175965351
Molecular FormulaC8H9FN2O2
Molecular Weight184.17 g/mol
Exact Mass184.06
IUPAC Name5-fluoro-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbaldehyde
SMILESO=Cc1c(F)ncn1C[C@@H]1CCO1
InChIInChI=1S/C8H9FN2O2/c9-8-7(4-12)11(5-10-8)3-6-1-2-13-6/h4-6H,1-3H2/t6-/m0/s1
InChIKeyNIQAUBWFRFZNCW-LURJTMIESA-N
XLogP0.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175894977
6-methyl-3-(oxolan-2-ylmethyl)pyrimidin-4-one
CID 126857529
4-bromo-7-methyl-1-(oxetan-2-ylmethyl)benzimidazole
CID 176942429
1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 54942703
3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791226
chloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175836767
7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170650546
1-(oxetan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 175848581
1-(oxan-2-ylmethyl)benzimidazol-5-amine
CID 62506253
1-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-5-carboxylic acid
CID 175848590
3-(oxetan-2-ylmethyl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
CID 175727232
2-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methylmorpholine
CID 116620895

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbaldehyde?
The IUPAC name of 5-fluoro-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbaldehyde (CID 175965351) is 5-fluoro-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 5-fluoro-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbaldehyde?
The canonical SMILES for 5-fluoro-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbaldehyde is O=Cc1c(F)ncn1C[C@@H]1CCO1.
What is the InChIKey of 5-fluoro-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbaldehyde?
The InChIKey is NIQAUBWFRFZNCW-LURJTMIESA-N. The full InChI is InChI=1S/C8H9FN2O2/c9-8-7(4-12)11(5-10-8)3-6-1-2-13-6/h4-6H,1-3H2/t6-/m0/s1.
What are the key properties of 5-fluoro-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbaldehyde?
5-fluoro-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbaldehyde has a molecular weight of 184.17 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 175965351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).