3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole

C16H18BrF3N2O — CID 155353404

IUPAC3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1cccc(CN2CCC[C@H](C3CC(Br)=NO3)C2)c1
InChIInChI=1S/C16H18BrF3N2O/c17-15-8-14(23-21-15)12-4-2-6-22(10-12)9-11-3-1-5-13(7-11)16(18,19)20/h1,3,5,7,12,14H,2,4,6,8-10H2/t12-,14?/m0/s1
InChIKeyAEBCNMCBIWJGSW-NBFOIZRFSA-N
MW391.23 g/mol
LogP4.41
Rot. Bonds3

About 3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole

3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole (PubChem CID 155353404) has the molecular formula C16H18BrF3N2O and a molecular weight of 391.23 g/mol. Its IUPAC name is 3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole
PubChem CID155353404
Molecular FormulaC16H18BrF3N2O
Molecular Weight391.23 g/mol
Exact Mass390.06
IUPAC Name3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1cccc(CN2CCC[C@H](C3CC(Br)=NO3)C2)c1
InChIInChI=1S/C16H18BrF3N2O/c17-15-8-14(23-21-15)12-4-2-6-22(10-12)9-11-3-1-5-13(7-11)16(18,19)20/h1,3,5,7,12,14H,2,4,6,8-10H2/t12-,14?/m0/s1
InChIKeyAEBCNMCBIWJGSW-NBFOIZRFSA-N
XLogP4.41
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 155344203
CID 155344203
CID 155344238
CID 155344238
CID 155344259
CID 155344259
CID 155344260
CID 155344260
CID 155344425
CID 155344425
CID 155344448
CID 155344448
CID 155344463
CID 155344463
CID 155353386
CID 155353386
CID 155353796
CID 155353796
CID 155732818
CID 155732818
CID 166177660
CID 166177660
CID 155353415
CID 155353415

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole (CID 155353404) is 3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole is FC(F)(F)c1cccc(CN2CCC[C@H](C3CC(Br)=NO3)C2)c1.
What is the InChIKey of 3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole?
The InChIKey is AEBCNMCBIWJGSW-NBFOIZRFSA-N. The full InChI is InChI=1S/C16H18BrF3N2O/c17-15-8-14(23-21-15)12-4-2-6-22(10-12)9-11-3-1-5-13(7-11)16(18,19)20/h1,3,5,7,12,14H,2,4,6,8-10H2/t12-,14?/m0/s1.
What are the key properties of 3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole?
3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole has a molecular weight of 391.23 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 155353404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).