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

C15H18F3NO2 — CID 117485440

IUPAC2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine
SMILESFC(F)(F)c1ccc(CC2CCCN2)c2c1OCCCO2
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)12-5-4-10(9-11-3-1-6-19-11)13-14(12)21-8-2-7-20-13/h4-5,11,19H,1-3,6-9H2
InChIKeySEUSGWGZWAOSCQ-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.16
Rot. Bonds2

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

2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine (PubChem CID 117485440) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine.

Molecular Properties

Compound Name2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine
PubChem CID117485440
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine
SMILESFC(F)(F)c1ccc(CC2CCCN2)c2c1OCCCO2
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)12-5-4-10(9-11-3-1-6-19-11)13-14(12)21-8-2-7-20-13/h4-5,11,19H,1-3,6-9H2
InChIKeySEUSGWGZWAOSCQ-UHFFFAOYSA-N
XLogP3.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]piperidine
CID 117417353
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine
CID 117387504
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidine
CID 117422989
2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine
CID 117467237
2-methoxy-6-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)phenol
CID 117439926
2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine
CID 117440973
2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine
CID 117480220
3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine
CID 117463459
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperidine
CID 117435551
2-[[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrrolidine
CID 117455379
2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 117497131
4-methyl-8-(piperidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine
CID 117368646

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine?
The IUPAC name of 2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine (CID 117485440) is 2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine.
What is the SMILES notation for 2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine?
The canonical SMILES for 2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine is FC(F)(F)c1ccc(CC2CCCN2)c2c1OCCCO2.
What is the InChIKey of 2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine?
The InChIKey is SEUSGWGZWAOSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c16-15(17,18)12-5-4-10(9-11-3-1-6-19-11)13-14(12)21-8-2-7-20-13/h4-5,11,19H,1-3,6-9H2.
What are the key properties of 2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine?
2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine has a molecular weight of 301.31 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine is sourced from PubChem (CID 117485440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).