3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene

C15H16BrF3N2O — CID 58134931

IUPAC3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESFC(F)(F)c1ccc(CN2CCC3(CC2)CC(Br)=NO3)cc1
InChIInChI=1S/C15H16BrF3N2O/c16-13-9-14(22-20-13)5-7-21(8-6-14)10-11-1-3-12(4-2-11)15(17,18)19/h1-4H,5-10H2
InChIKeyNUNCUJRSZAOXFU-UHFFFAOYSA-N
MW377.20 g/mol
LogP4.17
Rot. Bonds2

About 3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene

3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (PubChem CID 58134931) has the molecular formula C15H16BrF3N2O and a molecular weight of 377.20 g/mol. Its IUPAC name is 3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
PubChem CID58134931
Molecular FormulaC15H16BrF3N2O
Molecular Weight377.20 g/mol
Exact Mass376.04
IUPAC Name3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESFC(F)(F)c1ccc(CN2CCC3(CC2)CC(Br)=NO3)cc1
InChIInChI=1S/C15H16BrF3N2O/c16-13-9-14(22-20-13)5-7-21(8-6-14)10-11-1-3-12(4-2-11)15(17,18)19/h1-4H,5-10H2
InChIKeyNUNCUJRSZAOXFU-UHFFFAOYSA-N
XLogP4.17
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.20
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-3-bromo-5-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155344203
(5S)-3-bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155344238
3-bromo-5-[(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole
CID 155344259
(5R)-3-bromo-5-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2-oxazole
CID 155344260
(5S)-3-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155344425
(5R)-3-bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155344448
(5R)-3-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155344463
(5R)-3-bromo-5-[1-[[4-(difluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155353386
3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole
CID 155353404
(5R)-3-bromo-5-[1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155732818
3-Propan-2-yl-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 134794314
Tead-IN-2
CID 155353415

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The IUPAC name of 3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (CID 58134931) is 3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for 3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for 3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is FC(F)(F)c1ccc(CN2CCC3(CC2)CC(Br)=NO3)cc1.
What is the InChIKey of 3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The InChIKey is NUNCUJRSZAOXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF3N2O/c16-13-9-14(22-20-13)5-7-21(8-6-14)10-11-1-3-12(4-2-11)15(17,18)19/h1-4H,5-10H2.
What are the key properties of 3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene has a molecular weight of 377.20 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 58134931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).