2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde

C12H14FNO — CID 123152476

IUPAC2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde
SMILESO=CC(c1ccccc1)N1CC[C@H](F)C1
InChIInChI=1S/C12H14FNO/c13-11-6-7-14(8-11)12(9-15)10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2/t11-,12?/m0/s1
InChIKeyQPJTUBXTXZXJDK-PXYINDEMSA-N
MW207.25 g/mol
LogP1.97
Rot. Bonds3

About 2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde

2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde (PubChem CID 123152476) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde.

Molecular Properties

Compound Name2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde
PubChem CID123152476
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde
SMILESO=CC(c1ccccc1)N1CC[C@H](F)C1
InChIInChI=1S/C12H14FNO/c13-11-6-7-14(8-11)12(9-15)10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2/t11-,12?/m0/s1
InChIKeyQPJTUBXTXZXJDK-PXYINDEMSA-N
XLogP1.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.97
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

2-Phenyl-2-pyrrolidin-1-ylacetamide
CID 99006
1-(2-fluorophenyl)-N,N-dimethyl-2-oxo-2-(1-pyrrolidinyl)ethanamine
CID 68290020
4-((Pyrrolidin-1-yl)methyl)benzaldehyde
CID 23090828
2-(Dibenzylamino)-3-phenylpropanal
CID 563896
(alphaS)-alpha-[Bis(phenylmethyl)amino]benzenepropanal
CID 9883943
(5R)-1-methyl-5-phenylpyrrolidin-2-one
CID 12870957
1-Methyl-5-phenylpyrrolidin-2-one
CID 12870959
2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde
CID 135072267
(2S)-2-(dibenzylamino)-2-phenylacetaldehyde
CID 10757730
(2R)-2-(dibenzylamino)-3-phenylpropanal
CID 10914478
(5S)-1-methyl-5-phenylpyrrolidin-2-one
CID 12870958
1-(Dimethylamino)-1-phenylpropan-2-one
CID 13861525

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde?
The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde (CID 123152476) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde.
What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde?
The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde is O=CC(c1ccccc1)N1CC[C@H](F)C1.
What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde?
The InChIKey is QPJTUBXTXZXJDK-PXYINDEMSA-N. The full InChI is InChI=1S/C12H14FNO/c13-11-6-7-14(8-11)12(9-15)10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2/t11-,12?/m0/s1.
What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde?
2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde has a molecular weight of 207.25 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde is sourced from PubChem (CID 123152476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).