2-fluoro-6-hydroxy-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]benzaldehyde

C13H16FNO3 — CID 167018523

IUPAC2-fluoro-6-hydroxy-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]benzaldehyde
SMILESCC(C)(O)C1CCN1c1cc(O)c(C=O)c(F)c1
InChIInChI=1S/C13H16FNO3/c1-13(2,18)12-3-4-15(12)8-5-10(14)9(7-16)11(17)6-8/h5-7,12,17-18H,3-4H2,1-2H3
InChIKeyWZEDAGYNGGOAJT-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.69
Rot. Bonds3

About 2-fluoro-6-hydroxy-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]benzaldehyde

2-fluoro-6-hydroxy-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]benzaldehyde (PubChem CID 167018523) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-fluoro-6-hydroxy-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-fluoro-6-hydroxy-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]benzaldehyde
PubChem CID167018523
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-fluoro-6-hydroxy-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]benzaldehyde
SMILESCC(C)(O)C1CCN1c1cc(O)c(C=O)c(F)c1
InChIInChI=1S/C13H16FNO3/c1-13(2,18)12-3-4-15(12)8-5-10(14)9(7-16)11(17)6-8/h5-7,12,17-18H,3-4H2,1-2H3
InChIKeyWZEDAGYNGGOAJT-UHFFFAOYSA-N
XLogP1.69
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(3-fluoro-4-formyl-5-hydroxyphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 137480736
2,6-difluoro-4-[(2R)-2-fluoropyrrolidin-1-yl]benzaldehyde
CID 140776525
3,5-difluoro-4-formylbenzoic acid
CID 45073629
4-cyclopropyl-2,6-difluorobenzaldehyde
CID 163302596
2-fluoro-6-methyl-4-morpholin-4-ylbenzaldehyde
CID 170587273
actinium;2,4,6-trihydroxybenzaldehyde
CID 23534158
(3-chloro-4-fluorophenyl)-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 86781661
2,4-ditert-butyl-6-hydroxybenzaldehyde
CID 12815585
4-(dimethylamino)-2,6-dihydroxybenzaldehyde
CID 90461716
1-(4-fluoro-3-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 86258443
3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid
CID 174212084
4-formyl-3-hydroxy-5-nitrobenzoic acid
CID 176515657

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-hydroxy-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]benzaldehyde?
The IUPAC name of 2-fluoro-6-hydroxy-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]benzaldehyde (CID 167018523) is 2-fluoro-6-hydroxy-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]benzaldehyde.
What is the SMILES notation for 2-fluoro-6-hydroxy-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]benzaldehyde?
The canonical SMILES for 2-fluoro-6-hydroxy-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]benzaldehyde is CC(C)(O)C1CCN1c1cc(O)c(C=O)c(F)c1.
What is the InChIKey of 2-fluoro-6-hydroxy-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]benzaldehyde?
The InChIKey is WZEDAGYNGGOAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-13(2,18)12-3-4-15(12)8-5-10(14)9(7-16)11(17)6-8/h5-7,12,17-18H,3-4H2,1-2H3.
What are the key properties of 2-fluoro-6-hydroxy-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]benzaldehyde?
2-fluoro-6-hydroxy-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]benzaldehyde has a molecular weight of 253.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-hydroxy-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]benzaldehyde is sourced from PubChem (CID 167018523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).