2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrrolidine

C15H20FNO2 — CID 117417340

IUPAC2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrrolidine
SMILESCC(F)c1cc2c(cc1C1CCCN1)OCCCO2
InChIInChI=1S/C15H20FNO2/c1-10(16)11-8-14-15(19-7-3-6-18-14)9-12(11)13-4-2-5-17-13/h8-10,13,17H,2-7H2,1H3
InChIKeyGZYBWSRTXRUFCN-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.30
Rot. Bonds2

About 2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrrolidine

2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrrolidine (PubChem CID 117417340) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrrolidine.

Molecular Properties

Compound Name2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrrolidine
PubChem CID117417340
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrrolidine
SMILESCC(F)c1cc2c(cc1C1CCCN1)OCCCO2
InChIInChI=1S/C15H20FNO2/c1-10(16)11-8-14-15(19-7-3-6-18-14)9-12(11)13-4-2-5-17-13/h8-10,13,17H,2-7H2,1H3
InChIKeyGZYBWSRTXRUFCN-UHFFFAOYSA-N
XLogP3.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrolidine
CID 117381284
2-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]piperidine
CID 117421939
(2R)-2-(7-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolidine
CID 66518876
4-[7-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine
CID 117455371
2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)piperidine
CID 117371289
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine
CID 117387275
4-(1-fluoroethyl)-2-pyrrolidin-2-ylphenol
CID 84677007
2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)pyrrolidine
CID 117316900
2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117476778
2-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine
CID 117417339
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]pyrrolidine
CID 106640425
2-[5-(1-fluoroethyl)-2-methoxyphenyl]pyrrolidine
CID 84688515

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrrolidine?
The IUPAC name of 2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrrolidine (CID 117417340) is 2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrrolidine.
What is the SMILES notation for 2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrrolidine?
The canonical SMILES for 2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrrolidine is CC(F)c1cc2c(cc1C1CCCN1)OCCCO2.
What is the InChIKey of 2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrrolidine?
The InChIKey is GZYBWSRTXRUFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-10(16)11-8-14-15(19-7-3-6-18-14)9-12(11)13-4-2-5-17-13/h8-10,13,17H,2-7H2,1H3.
What are the key properties of 2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrrolidine?
2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrrolidine has a molecular weight of 265.33 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrrolidine is sourced from PubChem (CID 117417340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).