5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde

C12H14FNO2 — CID 112626066

IUPAC5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde
SMILESO=Cc1cc(F)ccc1N1CCC(CO)C1
InChIInChI=1S/C12H14FNO2/c13-11-1-2-12(10(5-11)8-16)14-4-3-9(6-14)7-15/h1-2,5,8-9,15H,3-4,6-7H2
InChIKeyUVXYZOMVLNVZMC-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.46
Rot. Bonds3

About 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde

5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde (PubChem CID 112626066) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde
PubChem CID112626066
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde
SMILESO=Cc1cc(F)ccc1N1CCC(CO)C1
InChIInChI=1S/C12H14FNO2/c13-11-1-2-12(10(5-11)8-16)14-4-3-9(6-14)7-15/h1-2,5,8-9,15H,3-4,6-7H2
InChIKeyUVXYZOMVLNVZMC-UHFFFAOYSA-N
XLogP1.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol
CID 112626307
[1-(2-amino-4-fluorophenyl)piperidin-3-yl]methanol
CID 43590227
[1-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]methanol
CID 112626558
[1-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol
CID 112626287
[1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanol
CID 64868848
[1-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]pyrrolidin-3-yl]methanol
CID 112625992
1-(4-fluoro-2-formylphenyl)piperidine-4-carboxamide
CID 43312913
5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde
CID 61407533
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde
CID 115560388
[(3S)-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]methanol
CID 95697257
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde
CID 114798182
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde
CID 43590395

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde?
The IUPAC name of 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde (CID 112626066) is 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde.
What is the SMILES notation for 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde?
The canonical SMILES for 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde is O=Cc1cc(F)ccc1N1CCC(CO)C1.
What is the InChIKey of 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde?
The InChIKey is UVXYZOMVLNVZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c13-11-1-2-12(10(5-11)8-16)14-4-3-9(6-14)7-15/h1-2,5,8-9,15H,3-4,6-7H2.
What are the key properties of 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde?
5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde has a molecular weight of 223.25 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde is sourced from PubChem (CID 112626066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).