2-fluoro-2-(2-phenylpyrrolidin-1-yl)propanal

C13H16FNO — CID 174558441

IUPAC2-fluoro-2-(2-phenylpyrrolidin-1-yl)propanal
SMILESCC(F)(C=O)N1CCCC1c1ccccc1
InChIInChI=1S/C13H16FNO/c1-13(14,10-16)15-9-5-8-12(15)11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8-9H2,1H3
InChIKeySCXQKZZSMPBDIU-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.71
Rot. Bonds3

About 2-fluoro-2-(2-phenylpyrrolidin-1-yl)propanal

2-fluoro-2-(2-phenylpyrrolidin-1-yl)propanal (PubChem CID 174558441) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-fluoro-2-(2-phenylpyrrolidin-1-yl)propanal.

Molecular Properties

Compound Name2-fluoro-2-(2-phenylpyrrolidin-1-yl)propanal
PubChem CID174558441
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name2-fluoro-2-(2-phenylpyrrolidin-1-yl)propanal
SMILESCC(F)(C=O)N1CCCC1c1ccccc1
InChIInChI=1S/C13H16FNO/c1-13(14,10-16)15-9-5-8-12(15)11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8-9H2,1H3
InChIKeySCXQKZZSMPBDIU-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 60723604
1-Benzyl-4-methylpyrrolidin-3-one
CID 12430980
1-Benzyl-3-pyrrolidinone
CID 69890
(S)-2-Dibenzylamino-propionaldehyde
CID 11107860
1-[2-(3-Fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 20895670
3-(Benzyl(methyl)amino)-2,2-dimethylpropanal
CID 62275792
1-[2-(3-Fluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 20895669
1-[2-(4-Fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 50747032
Benzylaminopropanal
CID 76118201
1-(2-Phenylpyrrolidin-1-yl)ethan-1-one
CID 10679209
1-Benzyl-5-(propan-2-yl)pyrrolidin-3-one
CID 132343725
1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 92485003

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(2-phenylpyrrolidin-1-yl)propanal?
The IUPAC name of 2-fluoro-2-(2-phenylpyrrolidin-1-yl)propanal (CID 174558441) is 2-fluoro-2-(2-phenylpyrrolidin-1-yl)propanal.
What is the SMILES notation for 2-fluoro-2-(2-phenylpyrrolidin-1-yl)propanal?
The canonical SMILES for 2-fluoro-2-(2-phenylpyrrolidin-1-yl)propanal is CC(F)(C=O)N1CCCC1c1ccccc1.
What is the InChIKey of 2-fluoro-2-(2-phenylpyrrolidin-1-yl)propanal?
The InChIKey is SCXQKZZSMPBDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-13(14,10-16)15-9-5-8-12(15)11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8-9H2,1H3.
What are the key properties of 2-fluoro-2-(2-phenylpyrrolidin-1-yl)propanal?
2-fluoro-2-(2-phenylpyrrolidin-1-yl)propanal has a molecular weight of 221.28 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(2-phenylpyrrolidin-1-yl)propanal is sourced from PubChem (CID 174558441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).