2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine

C14H18FNO2 — CID 117381311

IUPAC2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
SMILESFc1cc(CC2CCCN2)cc2c1OCCCO2
InChIInChI=1S/C14H18FNO2/c15-12-8-10(7-11-3-1-4-16-11)9-13-14(12)18-6-2-5-17-13/h8-9,11,16H,1-7H2
InChIKeyBCTDODBHRVJUNE-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.28
Rot. Bonds2

About 2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine

2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine (PubChem CID 117381311) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
PubChem CID117381311
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
SMILESFc1cc(CC2CCCN2)cc2c1OCCCO2
InChIInChI=1S/C14H18FNO2/c15-12-8-10(7-11-3-1-4-16-11)9-13-14(12)18-6-2-5-17-13/h8-9,11,16H,1-7H2
InChIKeyBCTDODBHRVJUNE-UHFFFAOYSA-N
XLogP2.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 104687986
8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117421556
2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine
CID 113441439
2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine
CID 104688006
8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117451478
3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117301523
6-(piperidin-2-ylmethyl)-1,3-benzodioxol-4-ol
CID 117342511
2-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]pyrrolidine
CID 117432063
6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117385518
3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid
CID 117350354
2-[(6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117319529
2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]piperidine
CID 117417353

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine?
The IUPAC name of 2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine (CID 117381311) is 2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine.
What is the SMILES notation for 2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine?
The canonical SMILES for 2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine is Fc1cc(CC2CCCN2)cc2c1OCCCO2.
What is the InChIKey of 2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine?
The InChIKey is BCTDODBHRVJUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c15-12-8-10(7-11-3-1-4-16-11)9-13-14(12)18-6-2-5-17-13/h8-9,11,16H,1-7H2.
What are the key properties of 2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine?
2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine has a molecular weight of 251.30 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine is sourced from PubChem (CID 117381311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).