3-(6-fluoro-4H-1,3-benzodioxin-2-yl)pyrrolidine

C12H14FNO2 — CID 115062666

IUPAC3-(6-fluoro-4H-1,3-benzodioxin-2-yl)pyrrolidine
SMILESFc1ccc2c(c1)COC(C1CCNC1)O2
InChIInChI=1S/C12H14FNO2/c13-10-1-2-11-9(5-10)7-15-12(16-11)8-3-4-14-6-8/h1-2,5,8,12,14H,3-4,6-7H2
InChIKeyXFLZPBWXLRRJCX-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.67
Rot. Bonds1

About 3-(6-fluoro-4H-1,3-benzodioxin-2-yl)pyrrolidine

3-(6-fluoro-4H-1,3-benzodioxin-2-yl)pyrrolidine (PubChem CID 115062666) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 3-(6-fluoro-4H-1,3-benzodioxin-2-yl)pyrrolidine.

Molecular Properties

Compound Name3-(6-fluoro-4H-1,3-benzodioxin-2-yl)pyrrolidine
PubChem CID115062666
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name3-(6-fluoro-4H-1,3-benzodioxin-2-yl)pyrrolidine
SMILESFc1ccc2c(c1)COC(C1CCNC1)O2
InChIInChI=1S/C12H14FNO2/c13-10-1-2-11-9(5-10)7-15-12(16-11)8-3-4-14-6-8/h1-2,5,8,12,14H,3-4,6-7H2
InChIKeyXFLZPBWXLRRJCX-UHFFFAOYSA-N
XLogP1.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
CID 122493937
2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)aziridine
CID 145256711
3-(1,5-dihydro-2,4-benzodioxepin-3-yl)piperidine
CID 115062610
methyl 4-(2-piperidin-4-yl-4H-1,3-benzodioxin-6-yl)benzoate
CID 69081739
6-fluoro-2-isocyanato-4H-1,3-benzodioxine
CID 173027164
3-(7-fluoro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)pyrrolidine
CID 115062957
3-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)piperidine
CID 166747887
6-fluorospiro[4H-1,3-benzodioxine-2,4'-piperidine]
CID 11368068
(2S)-6-fluoro-2-propan-2-yl-3,4-dihydro-2H-chromene
CID 129390775
2-(bromomethyl)-6-fluoro-3,4-dihydro-2H-chromene
CID 69246193
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propylpiperidin-3-amine
CID 66365889
(3R)-3-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)piperidine
CID 176569512

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-4H-1,3-benzodioxin-2-yl)pyrrolidine?
The IUPAC name of 3-(6-fluoro-4H-1,3-benzodioxin-2-yl)pyrrolidine (CID 115062666) is 3-(6-fluoro-4H-1,3-benzodioxin-2-yl)pyrrolidine.
What is the SMILES notation for 3-(6-fluoro-4H-1,3-benzodioxin-2-yl)pyrrolidine?
The canonical SMILES for 3-(6-fluoro-4H-1,3-benzodioxin-2-yl)pyrrolidine is Fc1ccc2c(c1)COC(C1CCNC1)O2.
What is the InChIKey of 3-(6-fluoro-4H-1,3-benzodioxin-2-yl)pyrrolidine?
The InChIKey is XFLZPBWXLRRJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c13-10-1-2-11-9(5-10)7-15-12(16-11)8-3-4-14-6-8/h1-2,5,8,12,14H,3-4,6-7H2.
What are the key properties of 3-(6-fluoro-4H-1,3-benzodioxin-2-yl)pyrrolidine?
3-(6-fluoro-4H-1,3-benzodioxin-2-yl)pyrrolidine has a molecular weight of 223.25 g/mol, XLogP of 1.67, 1 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-2-yl)pyrrolidine is sourced from PubChem (CID 115062666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).