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

C13H16FNO2 — CID 84798500

IUPAC3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine
SMILESFc1cc2c(c(CC3CCNC3)c1)OCOC2
InChIInChI=1S/C13H16FNO2/c14-12-4-10(3-9-1-2-15-6-9)13-11(5-12)7-16-8-17-13/h4-5,9,15H,1-3,6-8H2
InChIKeyCCPKFSNFXWPNRH-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.84
Rot. Bonds2

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

3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine (PubChem CID 84798500) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine
PubChem CID84798500
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine
SMILESFc1cc2c(c(CC3CCNC3)c1)OCOC2
InChIInChI=1S/C13H16FNO2/c14-12-4-10(3-9-1-2-15-6-9)13-11(5-12)7-16-8-17-13/h4-5,9,15H,1-3,6-8H2
InChIKeyCCPKFSNFXWPNRH-UHFFFAOYSA-N
XLogP1.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(6-methoxy-4H-1,3-benzodioxin-7-yl)methyl]piperidine
CID 117413191
3-[(5-fluoro-2-methylsulfanylphenyl)methyl]pyrrolidine
CID 84790383
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide
CID 2811098
3-[(2-chloro-5-fluoro-3-methoxyphenyl)methyl]pyrrolidine
CID 84802168
3-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]pyrrolidine
CID 84802159
2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine
CID 51339351
(3R)-3-[(4-fluorophenyl)methyl]pyrrolidine
CID 86309434
1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
CID 119121390
3-[(6-methoxy-1,3-dihydro-2-benzofuran-5-yl)methyl]piperidine
CID 117371537
3-[(7-fluoro-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117346793
2,4-difluoro-6-(piperidin-3-ylmethyl)phenol
CID 84791352
2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975222

Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine?
The IUPAC name of 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine (CID 84798500) is 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine.
What is the SMILES notation for 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine?
The canonical SMILES for 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine is Fc1cc2c(c(CC3CCNC3)c1)OCOC2.
What is the InChIKey of 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine?
The InChIKey is CCPKFSNFXWPNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c14-12-4-10(3-9-1-2-15-6-9)13-11(5-12)7-16-8-17-13/h4-5,9,15H,1-3,6-8H2.
What are the key properties of 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine?
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine has a molecular weight of 237.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine is sourced from PubChem (CID 84798500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).