3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoroethyl]pyrrolidine

C14H17F2NO2 — CID 116840192

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoroethyl]pyrrolidine
SMILESFC(F)(CC1CCNC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17F2NO2/c15-14(16,8-10-3-4-17-9-10)11-1-2-12-13(7-11)19-6-5-18-12/h1-2,7,10,17H,3-6,8-9H2
InChIKeyPMPDOCOCBHAUCX-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.55
Rot. Bonds3

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoroethyl]pyrrolidine

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoroethyl]pyrrolidine (PubChem CID 116840192) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoroethyl]pyrrolidine.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoroethyl]pyrrolidine
PubChem CID116840192
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoroethyl]pyrrolidine
SMILESFC(F)(CC1CCNC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17F2NO2/c15-14(16,8-10-3-4-17-9-10)11-1-2-12-13(7-11)19-6-5-18-12/h1-2,7,10,17H,3-6,8-9H2
InChIKeyPMPDOCOCBHAUCX-UHFFFAOYSA-N
XLogP2.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(1,3-benzodioxol-5-yl)-2,2-difluoroethyl]piperidine
CID 116840363
3-[2,2-difluoro-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrrolidine
CID 116840188
3-[2,2-difluoro-2-(4-methoxy-3-methylphenyl)ethyl]pyrrolidine
CID 116840190
5-(1,1-difluoro-2-pyrrolidin-3-ylethyl)-1,3-dihydrobenzimidazol-2-one
CID 116840235
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoroethyl]cyclopropanamine
CID 83108835
3-[2-(4-ethoxy-3-methylphenyl)-2,2-difluoroethyl]pyrrolidine
CID 116840215
4-[2-(3,4-dimethylphenyl)-2,2-difluoroethyl]piperidine
CID 116840354
3-(2,2-difluoro-2-phenylethyl)piperidine
CID 116790999
2-[2,3-dihydro-1,4-benzodioxin-6-yl(difluoro)methyl]pyrrolidine
CID 116838943
4-(2-fluoro-1-pyrrolidin-3-ylpropan-2-yl)phenol
CID 105480756
3-[2,2-difluoro-2-(2,4,6-trimethylphenyl)ethyl]piperidine
CID 116840323
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoroethyl]pyrrolidine?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoroethyl]pyrrolidine (CID 116840192) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoroethyl]pyrrolidine.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoroethyl]pyrrolidine?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoroethyl]pyrrolidine is FC(F)(CC1CCNC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoroethyl]pyrrolidine?
The InChIKey is PMPDOCOCBHAUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c15-14(16,8-10-3-4-17-9-10)11-1-2-12-13(7-11)19-6-5-18-12/h1-2,7,10,17H,3-6,8-9H2.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoroethyl]pyrrolidine?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoroethyl]pyrrolidine has a molecular weight of 269.29 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoroethyl]pyrrolidine is sourced from PubChem (CID 116840192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).