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

C15H19F2NO2 — CID 117455371

IUPAC4-[7-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine
SMILESFC(F)c1cc2c(cc1C1CCNCC1)OCCCO2
InChIInChI=1S/C15H19F2NO2/c16-15(17)12-9-14-13(19-6-1-7-20-14)8-11(12)10-2-4-18-5-3-10/h8-10,15,18H,1-7H2
InChIKeyVOAXPFOLYAUTHY-UHFFFAOYSA-N
MW283.32 g/mol
LogP3.25
Rot. Bonds2

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

4-[7-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine (PubChem CID 117455371) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is 4-[7-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine.

Molecular Properties

Compound Name4-[7-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine
PubChem CID117455371
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name4-[7-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine
SMILESFC(F)c1cc2c(cc1C1CCNCC1)OCCCO2
InChIInChI=1S/C15H19F2NO2/c16-15(17)12-9-14-13(19-6-1-7-20-14)8-11(12)10-2-4-18-5-3-10/h8-10,15,18H,1-7H2
InChIKeyVOAXPFOLYAUTHY-UHFFFAOYSA-N
XLogP3.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 53.25
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
4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]piperidine
CID 117430883
2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrrolidine
CID 117417340
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane
CID 80503780
1-[8-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclopropan-1-ol
CID 117393679
3-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117371269
4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
CID 80503800
3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine
CID 117473562
3-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine
CID 117478896
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117346620
4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117452512
4-[5-(difluoromethyl)-2,3-difluorophenyl]piperidine
CID 84706137

Frequently Asked Questions

What is the IUPAC name of 4-[7-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine?
The IUPAC name of 4-[7-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine (CID 117455371) is 4-[7-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine.
What is the SMILES notation for 4-[7-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine?
The canonical SMILES for 4-[7-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine is FC(F)c1cc2c(cc1C1CCNCC1)OCCCO2.
What is the InChIKey of 4-[7-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine?
The InChIKey is VOAXPFOLYAUTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c16-15(17)12-9-14-13(19-6-1-7-20-14)8-11(12)10-2-4-18-5-3-10/h8-10,15,18H,1-7H2.
What are the key properties of 4-[7-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine?
4-[7-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine has a molecular weight of 283.32 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine is sourced from PubChem (CID 117455371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).