3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine

C14H16F3NO2 — CID 117463459

IUPAC3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine
SMILESFC(F)(F)c1ccc(C2CCNC2)c2c1OCCCO2
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)11-3-2-10(9-4-5-18-8-9)12-13(11)20-7-1-6-19-12/h2-3,9,18H,1,4-8H2
InChIKeyZLMGUZUAZXNVQJ-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.94
Rot. Bonds1

About 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine

3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine (PubChem CID 117463459) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine.

Molecular Properties

Compound Name3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine
PubChem CID117463459
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine
SMILESFC(F)(F)c1ccc(C2CCNC2)c2c1OCCCO2
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)11-3-2-10(9-4-5-18-8-9)12-13(11)20-7-1-6-19-12/h2-3,9,18H,1,4-8H2
InChIKeyZLMGUZUAZXNVQJ-UHFFFAOYSA-N
XLogP2.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]piperidine
CID 117463462
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117346620
3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 84696872
3-[2-bromo-3-(trifluoromethyl)phenyl]pyrrolidine
CID 117103970
3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine
CID 84709827
3-(2,3-dihydro-1-benzofuran-7-yl)pyrrolidine
CID 82602979
2-methoxy-6-pyrrolidin-3-yl-3-(trifluoromethyl)phenol
CID 84710536
2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine
CID 117485440
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 84684759
(3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 71742225
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

Frequently Asked Questions

What is the IUPAC name of 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine?
The IUPAC name of 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine (CID 117463459) is 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine.
What is the SMILES notation for 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine?
The canonical SMILES for 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine is FC(F)(F)c1ccc(C2CCNC2)c2c1OCCCO2.
What is the InChIKey of 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine?
The InChIKey is ZLMGUZUAZXNVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c15-14(16,17)11-3-2-10(9-4-5-18-8-9)12-13(11)20-7-1-6-19-12/h2-3,9,18H,1,4-8H2.
What are the key properties of 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine?
3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine has a molecular weight of 287.28 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine is sourced from PubChem (CID 117463459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).