(5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene

C15H16BrF3N2O — CID 155344281

IUPAC(5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
SMILESFC(F)(F)c1ccc(CN2CCC[C@]3(CC(Br)=NO3)C2)cc1
InChIInChI=1S/C15H16BrF3N2O/c16-13-8-14(22-20-13)6-1-7-21(10-14)9-11-2-4-12(5-3-11)15(17,18)19/h2-5H,1,6-10H2/t14-/m0/s1
InChIKeyAJTHNKSHSDZHIR-AWEZNQCLSA-N
MW377.20 g/mol
LogP4.17
Rot. Bonds2

About (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene

(5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene (PubChem CID 155344281) has the molecular formula C15H16BrF3N2O and a molecular weight of 377.20 g/mol. Its IUPAC name is (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name(5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
PubChem CID155344281
Molecular FormulaC15H16BrF3N2O
Molecular Weight377.20 g/mol
Exact Mass376.04
IUPAC Name(5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
SMILESFC(F)(F)c1ccc(CN2CCC[C@]3(CC(Br)=NO3)C2)cc1
InChIInChI=1S/C15H16BrF3N2O/c16-13-8-14(22-20-13)6-1-7-21(10-14)9-11-2-4-12(5-3-11)15(17,18)19/h2-5H,1,6-10H2/t14-/m0/s1
InChIKeyAJTHNKSHSDZHIR-AWEZNQCLSA-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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Frequently Asked Questions

What is the IUPAC name of (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The IUPAC name of (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene (CID 155344281) is (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene is FC(F)(F)c1ccc(CN2CCC[C@]3(CC(Br)=NO3)C2)cc1.
What is the InChIKey of (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The InChIKey is AJTHNKSHSDZHIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16BrF3N2O/c16-13-8-14(22-20-13)6-1-7-21(10-14)9-11-2-4-12(5-3-11)15(17,18)19/h2-5H,1,6-10H2/t14-/m0/s1.
What are the key properties of (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
(5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-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 (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 155344281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).