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

C15H16BrF3N2O — CID 91283152

IUPAC3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
SMILESFC(F)(F)c1ccc(CN2CCC3(C=C(Br)NO3)CC2)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/h1-4,9,20H,5-8,10H2
InChIKeyIHIRKITZHRTPMK-UHFFFAOYSA-N
MW377.20 g/mol
LogP3.81
Rot. Bonds2

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

3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (PubChem CID 91283152) 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-3-ene.

Molecular Properties

Compound Name3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
PubChem CID91283152
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-3-ene
SMILESFC(F)(F)c1ccc(CN2CCC3(C=C(Br)NO3)CC2)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/h1-4,9,20H,5-8,10H2
InChIKeyIHIRKITZHRTPMK-UHFFFAOYSA-N
XLogP3.81
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.20
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 58134931
(5R)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 155344230
(5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 155344281
3-Bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 155353407
(5S)-3-bromo-5-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazolidine
CID 155732791
(5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene;sulfane
CID 167709901
1-Benzyl-4-[bromo(difluoro)methyl]piperidin-4-ol
CID 107140560
4-(2-Amino-1,1-difluoroethyl)-1-benzylpiperidin-4-ol
CID 165458048
3-Bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 58134947
3-Bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90871222
3-Bromo-8-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90949097
8-Benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91070069

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The IUPAC name of 3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (CID 91283152) is 3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene.
What is the SMILES notation for 3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The canonical SMILES for 3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene is FC(F)(F)c1ccc(CN2CCC3(C=C(Br)NO3)CC2)cc1.
What is the InChIKey of 3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The InChIKey is IHIRKITZHRTPMK-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/h1-4,9,20H,5-8,10H2.
What are the key properties of 3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
3-bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene has a molecular weight of 377.20 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 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-3-ene is sourced from PubChem (CID 91283152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).