3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine

C14H17F2NO2 — CID 117426259

IUPAC3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine
SMILESCC(F)(F)c1cc2c(cc1C1CCCNC1)OCO2
InChIInChI=1S/C14H17F2NO2/c1-14(15,16)11-6-13-12(18-8-19-13)5-10(11)9-3-2-4-17-7-9/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyXHYVYXDEZKULOS-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.99
Rot. Bonds2

About 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine

3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine (PubChem CID 117426259) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine.

Molecular Properties

Compound Name3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine
PubChem CID117426259
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine
SMILESCC(F)(F)c1cc2c(cc1C1CCCNC1)OCO2
InChIInChI=1S/C14H17F2NO2/c1-14(15,16)11-6-13-12(18-8-19-13)5-10(11)9-3-2-4-17-7-9/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyXHYVYXDEZKULOS-UHFFFAOYSA-N
XLogP2.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine
CID 117478896
3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine
CID 117473562
3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine
CID 84709827
3-[[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]methyl]piperidine
CID 117448101
3-(1,3-benzodioxol-5-yl)piperidine
CID 66727486
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-(4-methyl-1,3-benzodioxol-5-yl)piperidine
CID 84684757
3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)piperidine
CID 117436349
(3S)-3-(2-tert-butylphenyl)piperidine
CID 118547022
3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine
CID 117387256
3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)piperidine
CID 117371265

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine?
The IUPAC name of 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine (CID 117426259) is 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine.
What is the SMILES notation for 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine?
The canonical SMILES for 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine is CC(F)(F)c1cc2c(cc1C1CCCNC1)OCO2.
What is the InChIKey of 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine?
The InChIKey is XHYVYXDEZKULOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-14(15,16)11-6-13-12(18-8-19-13)5-10(11)9-3-2-4-17-7-9/h5-6,9,17H,2-4,7-8H2,1H3.
What are the key properties of 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine?
3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine has a molecular weight of 269.29 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine is sourced from PubChem (CID 117426259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).