3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine

C12H12F3NO2 — CID 84709827

IUPAC3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine
SMILESFC(F)(F)c1cc2c(cc1C1CCNC1)OCO2
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)9-4-11-10(17-6-18-11)3-8(9)7-1-2-16-5-7/h3-4,7,16H,1-2,5-6H2
InChIKeyLAACOAAKFKJBCM-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.51
Rot. Bonds1

About 3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine

3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine (PubChem CID 84709827) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine.

Molecular Properties

Compound Name3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine
PubChem CID84709827
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine
SMILESFC(F)(F)c1cc2c(cc1C1CCNC1)OCO2
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)9-4-11-10(17-6-18-11)3-8(9)7-1-2-16-5-7/h3-4,7,16H,1-2,5-6H2
InChIKeyLAACOAAKFKJBCM-UHFFFAOYSA-N
XLogP2.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine
CID 117426259
3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]pyrrolidine
CID 117439944
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-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine
CID 117463459
3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrolidine
CID 117381284
4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol
CID 117460692
2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine
CID 117488290
3-[2-bromo-3-(trifluoromethyl)phenyl]pyrrolidine
CID 117103970
4-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]piperidine
CID 117467271
3-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine
CID 83808419
4-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]piperidine
CID 117463462

Frequently Asked Questions

What is the IUPAC name of 3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine?
The IUPAC name of 3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine (CID 84709827) is 3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine.
What is the SMILES notation for 3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine?
The canonical SMILES for 3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine is FC(F)(F)c1cc2c(cc1C1CCNC1)OCO2.
What is the InChIKey of 3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine?
The InChIKey is LAACOAAKFKJBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-12(14,15)9-4-11-10(17-6-18-11)3-8(9)7-1-2-16-5-7/h3-4,7,16H,1-2,5-6H2.
What are the key properties of 3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine?
3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine has a molecular weight of 259.23 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine is sourced from PubChem (CID 84709827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).