2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde

C19H19ClFNO — CID 87252560

IUPAC2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde
SMILESO=CC[C@@]1(Cc2ccccc2)CNC[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H19ClFNO/c20-17-7-6-15(10-18(17)21)16-12-22-13-19(16,8-9-23)11-14-4-2-1-3-5-14/h1-7,9-10,16,22H,8,11-13H2/t16-,19+/m0/s1
InChIKeyXNSMCUVWYFUPRU-QFBILLFUSA-N
MW331.82 g/mol
LogP3.98
Rot. Bonds5

About 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde

2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde (PubChem CID 87252560) has the molecular formula C19H19ClFNO and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde
PubChem CID87252560
Molecular FormulaC19H19ClFNO
Molecular Weight331.82 g/mol
Exact Mass331.11
IUPAC Name2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde
SMILESO=CC[C@@]1(Cc2ccccc2)CNC[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H19ClFNO/c20-17-7-6-15(10-18(17)21)16-12-22-13-19(16,8-9-23)11-14-4-2-1-3-5-14/h1-7,9-10,16,22H,8,11-13H2/t16-,19+/m0/s1
InChIKeyXNSMCUVWYFUPRU-QFBILLFUSA-N
XLogP3.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-p-Chlorophenyl-3-phenyl-2-pyrrolidinone
CID 54345800
3,4-Bis(4-chlorophenyl)pyrrolidin-2-one
CID 21539381
N-(4-chlorophenethyl)-1-(4-fluorophenyl)cyclopropanecarboxamide
CID 29705789
2-(4-chlorophenyl)-N-((1-(4-fluorophenyl)cyclopropyl)methyl)acetamide
CID 42266005
3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 45169740
2-(4-Chlorophenyl)-1-[3-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 11717183
1-(4-Chloro-2-fluorophenyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone
CID 58315669
N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 58842402
N-[2-(4-chlorophenyl)ethyl]-1-(3-fluorophenyl)cyclohexane-1-carboxamide
CID 58842403
N-[2-(4-chlorophenyl)ethyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 58842573
1-(4-chlorophenyl)-N-[2-(2-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 58842809
1-[(3R,4S)-4-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one
CID 59670665

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde?
The IUPAC name of 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde (CID 87252560) is 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde is O=CC[C@@]1(Cc2ccccc2)CNC[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde?
The InChIKey is XNSMCUVWYFUPRU-QFBILLFUSA-N. The full InChI is InChI=1S/C19H19ClFNO/c20-17-7-6-15(10-18(17)21)16-12-22-13-19(16,8-9-23)11-14-4-2-1-3-5-14/h1-7,9-10,16,22H,8,11-13H2/t16-,19+/m0/s1.
What are the key properties of 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde?
2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde has a molecular weight of 331.82 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde is sourced from PubChem (CID 87252560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).