2-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]acetaldehyde

C13H16FNO — CID 54322147

IUPAC2-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]acetaldehyde
SMILESCN1C[C@@H](CC=O)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C13H16FNO/c1-15-8-11(6-7-16)13(9-15)10-2-4-12(14)5-3-10/h2-5,7,11,13H,6,8-9H2,1H3/t11-,13+/m1/s1
InChIKeySSJZLWZIDXDNTN-YPMHNXCESA-N
MW221.28 g/mol
LogP2.06
Rot. Bonds3

About 2-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]acetaldehyde

2-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]acetaldehyde (PubChem CID 54322147) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]acetaldehyde
PubChem CID54322147
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name2-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]acetaldehyde
SMILESCN1C[C@@H](CC=O)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C13H16FNO/c1-15-8-11(6-7-16)13(9-15)10-2-4-12(14)5-3-10/h2-5,7,11,13H,6,8-9H2,1H3/t11-,13+/m1/s1
InChIKeySSJZLWZIDXDNTN-YPMHNXCESA-N
XLogP2.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.06
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

[(3S,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 124675425
3-ethyl-4-(4-fluorophenyl)piperidine-1-carbaldehyde
CID 59079044
[(3R,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanol
CID 124675472
[(3R,4R)-4-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanol
CID 99987286
4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 77324450
ethyl (3R)-3-(4-fluorophenyl)-1-methylpiperidine-4-carboxylate
CID 171400750
ethyl 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 10978362
[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate
CID 11371944
(2R)-2-(4-fluorophenyl)-4-methylmorpholine
CID 67355003
(3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124669579
(3S,4R)-4-(4-bromophenyl)-1-methylpyrrolidin-3-amine
CID 69346862
(3R,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-amine
CID 124669561

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]acetaldehyde?
The IUPAC name of 2-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]acetaldehyde (CID 54322147) is 2-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]acetaldehyde is CN1C[C@@H](CC=O)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of 2-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]acetaldehyde?
The InChIKey is SSJZLWZIDXDNTN-YPMHNXCESA-N. The full InChI is InChI=1S/C13H16FNO/c1-15-8-11(6-7-16)13(9-15)10-2-4-12(14)5-3-10/h2-5,7,11,13H,6,8-9H2,1H3/t11-,13+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]acetaldehyde?
2-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]acetaldehyde has a molecular weight of 221.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]acetaldehyde is sourced from PubChem (CID 54322147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).