3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine

C13H16FNO2 — CID 117346620

IUPAC3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
SMILESFc1c(C2CCNC2)ccc2c1OCCCO2
InChIInChI=1S/C13H16FNO2/c14-12-10(9-4-5-15-8-9)2-3-11-13(12)17-7-1-6-16-11/h2-3,9,15H,1,4-8H2
InChIKeyKCBXXRXXNMNVEY-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.06
Rot. Bonds1

About 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine

3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine (PubChem CID 117346620) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine.

Molecular Properties

Compound Name3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
PubChem CID117346620
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
SMILESFc1c(C2CCNC2)ccc2c1OCCCO2
InChIInChI=1S/C13H16FNO2/c14-12-10(9-4-5-15-8-9)2-3-11-13(12)17-7-1-6-16-11/h2-3,9,15H,1,4-8H2
InChIKeyKCBXXRXXNMNVEY-UHFFFAOYSA-N
XLogP2.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 84696872
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 84684759
3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine
CID 117463459
3-(2,3-dihydro-1-benzofuran-7-yl)pyrrolidine
CID 82602979
4-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)piperidine
CID 117418008
(3S)-3-(3-chloro-2-fluorophenyl)pyrrolidine
CID 131096637
3-(3-bromo-2-fluorophenyl)pyrrolidine
CID 83720848
3-(4-methyl-1,3-benzodioxol-5-yl)piperidine
CID 84684757
5-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117315855
3-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine
CID 117381283
(3R)-3-(2,3-difluorophenyl)piperidine
CID 93478481
5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117483149

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The IUPAC name of 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine (CID 117346620) is 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine.
What is the SMILES notation for 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The canonical SMILES for 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine is Fc1c(C2CCNC2)ccc2c1OCCCO2.
What is the InChIKey of 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The InChIKey is KCBXXRXXNMNVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c14-12-10(9-4-5-15-8-9)2-3-11-13(12)17-7-1-6-16-11/h2-3,9,15H,1,4-8H2.
What are the key properties of 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine has a molecular weight of 237.27 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine is sourced from PubChem (CID 117346620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).