2-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde

C19H19ClFNO — CID 87252561

IUPAC2-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde
SMILESO=CCC1CN(Cc2ccccc2)CC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H19ClFNO/c20-18-7-6-15(10-19(18)21)17-13-22(12-16(17)8-9-23)11-14-4-2-1-3-5-14/h1-7,9-10,16-17H,8,11-13H2
InChIKeyLIPWCLQBMQAWFG-UHFFFAOYSA-N
MW331.82 g/mol
LogP4.28
Rot. Bonds5

About 2-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde

2-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde (PubChem CID 87252561) has the molecular formula C19H19ClFNO and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde
PubChem CID87252561
Molecular FormulaC19H19ClFNO
Molecular Weight331.82 g/mol
Exact Mass331.11
IUPAC Name2-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde
SMILESO=CCC1CN(Cc2ccccc2)CC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H19ClFNO/c20-18-7-6-15(10-19(18)21)17-13-22(12-16(17)8-9-23)11-14-4-2-1-3-5-14/h1-7,9-10,16-17H,8,11-13H2
InChIKeyLIPWCLQBMQAWFG-UHFFFAOYSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 54.28
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

4-[3-(4-Chlorophenyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 11325428
Succinimide, N-benzyl-2-(p-chlorophenyl)-
CID 3047346
1-[2-(4-Chlorophenyl)pyrrolidinyl]-2-(2-fluorophenyl)ethan-1-one
CID 45924749
2-(4-Chlorophenyl)-1-[2-(3-fluorophenyl)pyrrolidin-1-YL]ethan-1-one
CID 50747018
1-[2-(4-Chlorophenyl)pyrrolidin-1-YL]-2-(3-fluorophenyl)ethan-1-one
CID 50747377
1-[2-(4-Chlorophenyl)pyrrolidin-1-YL]-2-(4-fluorophenyl)ethan-1-one
CID 50747387
1-Benzyl-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione
CID 562519
1-[(4-Chlorophenyl)methyl]-3-phenylpyrrolidine-2,5-dione
CID 16260091
3-[(2-Chloro-6-fluorophenyl)methyl]-1-(1-phenylcyclohexyl)pyrrolidin-2-one
CID 11531123
Benzyl-3-(4-chloro-3-fluorophenyl)-piperidin-4-one
CID 18001143
2-(1-Benzylpyrrolidin-3-yl)-2-(2,4-difluorophenyl)acetaldehyde
CID 18965337
1-Benzyl-2-(2,4-difluorophenyl)pyrrolidine-3-carbaldehyde
CID 21758313

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde?
The IUPAC name of 2-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde (CID 87252561) is 2-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde is O=CCC1CN(Cc2ccccc2)CC1c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde?
The InChIKey is LIPWCLQBMQAWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO/c20-18-7-6-15(10-19(18)21)17-13-22(12-16(17)8-9-23)11-14-4-2-1-3-5-14/h1-7,9-10,16-17H,8,11-13H2.
What are the key properties of 2-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde?
2-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde has a molecular weight of 331.82 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde is sourced from PubChem (CID 87252561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).