1-benzyl-2-(1-fluoro-4-phenylmethoxybut-1-enyl)pyrrolidine

C22H26FNO — CID 134848718

IUPAC1-benzyl-2-(1-fluoro-4-phenylmethoxybut-1-enyl)pyrrolidine
SMILESFC(=CCCOCc1ccccc1)C1CCCN1Cc1ccccc1
InChIInChI=1S/C22H26FNO/c23-21(13-8-16-25-18-20-11-5-2-6-12-20)22-14-7-15-24(22)17-19-9-3-1-4-10-19/h1-6,9-13,22H,7-8,14-18H2
InChIKeyRKBCPKVUWYINSM-UHFFFAOYSA-N
MW339.45 g/mol
LogP5.11
Rot. Bonds8

About 1-benzyl-2-(1-fluoro-4-phenylmethoxybut-1-enyl)pyrrolidine

1-benzyl-2-(1-fluoro-4-phenylmethoxybut-1-enyl)pyrrolidine (PubChem CID 134848718) has the molecular formula C22H26FNO and a molecular weight of 339.45 g/mol. Its IUPAC name is 1-benzyl-2-(1-fluoro-4-phenylmethoxybut-1-enyl)pyrrolidine.

Molecular Properties

Compound Name1-benzyl-2-(1-fluoro-4-phenylmethoxybut-1-enyl)pyrrolidine
PubChem CID134848718
Molecular FormulaC22H26FNO
Molecular Weight339.45 g/mol
Exact Mass339.20
IUPAC Name1-benzyl-2-(1-fluoro-4-phenylmethoxybut-1-enyl)pyrrolidine
SMILESFC(=CCCOCc1ccccc1)C1CCCN1Cc1ccccc1
InChIInChI=1S/C22H26FNO/c23-21(13-8-16-25-18-20-11-5-2-6-12-20)22-14-7-15-24(22)17-19-9-3-1-4-10-19/h1-6,9-13,22H,7-8,14-18H2
InChIKeyRKBCPKVUWYINSM-UHFFFAOYSA-N
XLogP5.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.45
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 44574529
1''-benzyl-3-(3-fluoropropyl)-3H-spiro[[2]benzofuran-1,4''-piperidine]
CID 44474938
1'-Benzyl-3-(2-fluoroethyl)-3h-spiro[isobenzofurane-1,4'-piperidine]
CID 50994498
1-(2-fluoroethyl)-1'-(1-phenylethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
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1'-benzyl-1-(fluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 56840667
1'-benzyl-1-(4-fluorobutyl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 57402462
(3R)-1'-Benzyl-3-(2-fluoroethyl)-3H-spiro[[2]benzofuran-1,4'-piperidine]
CID 72723327
4-(2-Benzhydryloxy-ethyl)-1-(4-fluoro-benzyl)-1,2,3,6-tetrahydro-pyridine
CID 11729096
8-Allyl-3-[bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]octane
CID 24848444
(18F)Fluspidine
CID 71719166
3-Methyl-2-phenyl-1,3-oxazolidine
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CID 9924118

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(1-fluoro-4-phenylmethoxybut-1-enyl)pyrrolidine?
The IUPAC name of 1-benzyl-2-(1-fluoro-4-phenylmethoxybut-1-enyl)pyrrolidine (CID 134848718) is 1-benzyl-2-(1-fluoro-4-phenylmethoxybut-1-enyl)pyrrolidine.
What is the SMILES notation for 1-benzyl-2-(1-fluoro-4-phenylmethoxybut-1-enyl)pyrrolidine?
The canonical SMILES for 1-benzyl-2-(1-fluoro-4-phenylmethoxybut-1-enyl)pyrrolidine is FC(=CCCOCc1ccccc1)C1CCCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(1-fluoro-4-phenylmethoxybut-1-enyl)pyrrolidine?
The InChIKey is RKBCPKVUWYINSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO/c23-21(13-8-16-25-18-20-11-5-2-6-12-20)22-14-7-15-24(22)17-19-9-3-1-4-10-19/h1-6,9-13,22H,7-8,14-18H2.
What are the key properties of 1-benzyl-2-(1-fluoro-4-phenylmethoxybut-1-enyl)pyrrolidine?
1-benzyl-2-(1-fluoro-4-phenylmethoxybut-1-enyl)pyrrolidine has a molecular weight of 339.45 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(1-fluoro-4-phenylmethoxybut-1-enyl)pyrrolidine is sourced from PubChem (CID 134848718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).