3-(3-fluoro-1-methylpyrrolidin-3-yl)benzaldehyde

C12H14FNO — CID 105460283

IUPAC3-(3-fluoro-1-methylpyrrolidin-3-yl)benzaldehyde
SMILESCN1CCC(F)(c2cccc(C=O)c2)C1
InChIInChI=1S/C12H14FNO/c1-14-6-5-12(13,9-14)11-4-2-3-10(7-11)8-15/h2-4,7-8H,5-6,9H2,1H3
InChIKeyKPJFFQRIDNVSIP-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.00
Rot. Bonds2

About 3-(3-fluoro-1-methylpyrrolidin-3-yl)benzaldehyde

3-(3-fluoro-1-methylpyrrolidin-3-yl)benzaldehyde (PubChem CID 105460283) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-(3-fluoro-1-methylpyrrolidin-3-yl)benzaldehyde.

Molecular Properties

Compound Name3-(3-fluoro-1-methylpyrrolidin-3-yl)benzaldehyde
PubChem CID105460283
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name3-(3-fluoro-1-methylpyrrolidin-3-yl)benzaldehyde
SMILESCN1CCC(F)(c2cccc(C=O)c2)C1
InChIInChI=1S/C12H14FNO/c1-14-6-5-12(13,9-14)11-4-2-3-10(7-11)8-15/h2-4,7-8H,5-6,9H2,1H3
InChIKeyKPJFFQRIDNVSIP-UHFFFAOYSA-N
XLogP2.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxy-1-methylpiperidin-4-yl)benzaldehyde
CID 105474106
3-(3-fluorothiolan-3-yl)benzaldehyde
CID 84723187
3-(3-fluoro-1-methylpiperidin-3-yl)aniline
CID 105461987
3-(1-aminocyclopropyl)benzaldehyde
CID 55296050
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
3-[1-(1,1-difluoroethyl)cyclohexyl]benzaldehyde
CID 84729037
3-(2,3-difluorophenyl)-3-fluoro-1-methylpyrrolidine
CID 68520060
3-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde
CID 125489589
3-fluoro-1-methyl-3-phenylazetidine
CID 126996744
3-(2,4-dichlorophenyl)-3-fluoro-1-methylpyrrolidine
CID 68517811
tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 117045536
3-[2-(4-methylpiperazin-1-yl)ethyl]benzaldehyde
CID 153054255

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-1-methylpyrrolidin-3-yl)benzaldehyde?
The IUPAC name of 3-(3-fluoro-1-methylpyrrolidin-3-yl)benzaldehyde (CID 105460283) is 3-(3-fluoro-1-methylpyrrolidin-3-yl)benzaldehyde.
What is the SMILES notation for 3-(3-fluoro-1-methylpyrrolidin-3-yl)benzaldehyde?
The canonical SMILES for 3-(3-fluoro-1-methylpyrrolidin-3-yl)benzaldehyde is CN1CCC(F)(c2cccc(C=O)c2)C1.
What is the InChIKey of 3-(3-fluoro-1-methylpyrrolidin-3-yl)benzaldehyde?
The InChIKey is KPJFFQRIDNVSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO/c1-14-6-5-12(13,9-14)11-4-2-3-10(7-11)8-15/h2-4,7-8H,5-6,9H2,1H3.
What are the key properties of 3-(3-fluoro-1-methylpyrrolidin-3-yl)benzaldehyde?
3-(3-fluoro-1-methylpyrrolidin-3-yl)benzaldehyde has a molecular weight of 207.25 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-1-methylpyrrolidin-3-yl)benzaldehyde is sourced from PubChem (CID 105460283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).