2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine

C20H22FNO2 — CID 51339351

IUPAC2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine
SMILESFc1cc2c(c(CN3CCCC3Cc3ccccc3)c1)OCOC2
InChIInChI=1S/C20H22FNO2/c21-18-10-16(20-17(11-18)13-23-14-24-20)12-22-8-4-7-19(22)9-15-5-2-1-3-6-15/h1-3,5-6,10-11,19H,4,7-9,12-14H2
InChIKeyODPBVFMNCFQDNH-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.90
Rot. Bonds4

About 2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine

2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine (PubChem CID 51339351) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine
PubChem CID51339351
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine
SMILESFc1cc2c(c(CN3CCCC3Cc3ccccc3)c1)OCOC2
InChIInChI=1S/C20H22FNO2/c21-18-10-16(20-17(11-18)13-23-14-24-20)12-22-8-4-7-19(22)9-15-5-2-1-3-6-15/h1-3,5-6,10-11,19H,4,7-9,12-14H2
InChIKeyODPBVFMNCFQDNH-UHFFFAOYSA-N
XLogP3.90
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine
CID 43045996
(2R,6R)-4-[[(2R)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 100855691
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-2-carboxamide
CID 47012412
N-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47012415
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine
CID 47006660
(5R)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-(2-methoxyphenyl)-5-methyl-1,4-diazepane
CID 100715861
[1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 47012409
1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 63249921
4-[(2-benzylpyrrolidin-1-yl)methyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 47025430
4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-phenylpyrazole-3-carboxylic acid
CID 166253630
N-cyclopropyl-2-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]acetamide
CID 34901048
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine
CID 84798500

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine?
The IUPAC name of 2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine (CID 51339351) is 2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine.
What is the SMILES notation for 2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine?
The canonical SMILES for 2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine is Fc1cc2c(c(CN3CCCC3Cc3ccccc3)c1)OCOC2.
What is the InChIKey of 2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine?
The InChIKey is ODPBVFMNCFQDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2/c21-18-10-16(20-17(11-18)13-23-14-24-20)12-22-8-4-7-19(22)9-15-5-2-1-3-6-15/h1-3,5-6,10-11,19H,4,7-9,12-14H2.
What are the key properties of 2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine?
2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine has a molecular weight of 327.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine is sourced from PubChem (CID 51339351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).