5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde

C13H16FNO2 — CID 61407533

IUPAC5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde
SMILESO=Cc1cc(F)ccc1N1CCCCC1CO
InChIInChI=1S/C13H16FNO2/c14-11-4-5-13(10(7-11)8-16)15-6-2-1-3-12(15)9-17/h4-5,7-8,12,17H,1-3,6,9H2
InChIKeyJOOSBBRODWZJAH-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.99
Rot. Bonds3

About 5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde

5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde (PubChem CID 61407533) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde
PubChem CID61407533
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde
SMILESO=Cc1cc(F)ccc1N1CCCCC1CO
InChIInChI=1S/C13H16FNO2/c14-11-4-5-13(10(7-11)8-16)15-6-2-1-3-12(15)9-17/h4-5,7-8,12,17H,1-3,6,9H2
InChIKeyJOOSBBRODWZJAH-UHFFFAOYSA-N
XLogP1.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbenzaldehyde
CID 62122634
[1-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
CID 116635482
2-(2-ethylpiperidin-1-yl)-5-fluorobenzoic acid
CID 43313045
[1-[4-fluoro-2-(methylaminomethyl)phenyl]pyrrolidin-2-yl]methanol
CID 61411386
[1-(2-fluorophenyl)piperidin-2-yl]methanol
CID 68536498
5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde
CID 112626066
[1-[4-(aminomethyl)-2-fluorophenyl]piperidin-2-yl]methanol
CID 61406388
[1-[4-fluoro-2-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 63060776
5-amino-2-[2-(hydroxymethyl)piperidin-1-yl]benzamide
CID 61407227
[1-(6-fluoro-1H-benzimidazol-2-yl)azepan-2-yl]methanol
CID 103295426
5-chloro-2-(2-ethylpiperidin-1-yl)benzaldehyde
CID 114843917
(1S)-1-[3-fluoro-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanol
CID 78939949

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde?
The IUPAC name of 5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde (CID 61407533) is 5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde.
What is the SMILES notation for 5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde?
The canonical SMILES for 5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde is O=Cc1cc(F)ccc1N1CCCCC1CO.
What is the InChIKey of 5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde?
The InChIKey is JOOSBBRODWZJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c14-11-4-5-13(10(7-11)8-16)15-6-2-1-3-12(15)9-17/h4-5,7-8,12,17H,1-3,6,9H2.
What are the key properties of 5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde?
5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde has a molecular weight of 237.27 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde is sourced from PubChem (CID 61407533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).