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

C16H21F2NO2 — CID 117478896

IUPAC3-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine
SMILESCC(F)(F)c1cc2c(cc1C1CCCNC1)OCCCO2
InChIInChI=1S/C16H21F2NO2/c1-16(17,18)13-9-15-14(20-6-3-7-21-15)8-12(13)11-4-2-5-19-10-11/h8-9,11,19H,2-7,10H2,1H3
InChIKeyHEYVYDMWSUFGIF-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.43
Rot. Bonds2

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

3-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine (PubChem CID 117478896) has the molecular formula C16H21F2NO2 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine.

Molecular Properties

Compound Name3-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine
PubChem CID117478896
Molecular FormulaC16H21F2NO2
Molecular Weight297.35 g/mol
Exact Mass297.15
IUPAC Name3-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine
SMILESCC(F)(F)c1cc2c(cc1C1CCCNC1)OCCCO2
InChIInChI=1S/C16H21F2NO2/c1-16(17,18)13-9-15-14(20-6-3-7-21-15)8-12(13)11-4-2-5-19-10-11/h8-9,11,19H,2-7,10H2,1H3
InChIKeyHEYVYDMWSUFGIF-UHFFFAOYSA-N
XLogP3.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine
CID 117473562
3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine
CID 117426259
3-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117371269
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine
CID 117387263
3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine
CID 84709827
2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine
CID 117488290
3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrolidine
CID 117381284
3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)piperidine
CID 117436349
2-[[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrrolidine
CID 117455379
3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine
CID 117497145
3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine
CID 117463459
3-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperidine
CID 117451438

Frequently Asked Questions

What is the IUPAC name of 3-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine?
The IUPAC name of 3-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine (CID 117478896) is 3-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine.
What is the SMILES notation for 3-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine?
The canonical SMILES for 3-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine is CC(F)(F)c1cc2c(cc1C1CCCNC1)OCCCO2.
What is the InChIKey of 3-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine?
The InChIKey is HEYVYDMWSUFGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-16(17,18)13-9-15-14(20-6-3-7-21-15)8-12(13)11-4-2-5-19-10-11/h8-9,11,19H,2-7,10H2,1H3.
What are the key properties of 3-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine?
3-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine has a molecular weight of 297.35 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine is sourced from PubChem (CID 117478896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).