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

C17H20BrF3N2O — CID 155344305

IUPAC3-bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
SMILESCC(c1ccc(C(F)(F)F)cc1)N1CCC(C2CC(Br)=NO2)CC1
InChIInChI=1S/C17H20BrF3N2O/c1-11(12-2-4-14(5-3-12)17(19,20)21)23-8-6-13(7-9-23)15-10-16(18)22-24-15/h2-5,11,13,15H,6-10H2,1H3
InChIKeyAIGGUXGOTVJIBW-UHFFFAOYSA-N
MW405.26 g/mol
LogP4.98
Rot. Bonds3

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

3-bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole (PubChem CID 155344305) has the molecular formula C17H20BrF3N2O and a molecular weight of 405.26 g/mol. Its IUPAC name is 3-bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
PubChem CID155344305
Molecular FormulaC17H20BrF3N2O
Molecular Weight405.26 g/mol
Exact Mass404.07
IUPAC Name3-bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
SMILESCC(c1ccc(C(F)(F)F)cc1)N1CCC(C2CC(Br)=NO2)CC1
InChIInChI=1S/C17H20BrF3N2O/c1-11(12-2-4-14(5-3-12)17(19,20)21)23-8-6-13(7-9-23)15-10-16(18)22-24-15/h2-5,11,13,15H,6-10H2,1H3
InChIKeyAIGGUXGOTVJIBW-UHFFFAOYSA-N
XLogP4.98
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 54.98
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
2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 155353605
3-bromo-5-[(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole
CID 155353796
(5R)-3-bromo-5-[1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155732818

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole (CID 155344305) is 3-bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole is CC(c1ccc(C(F)(F)F)cc1)N1CCC(C2CC(Br)=NO2)CC1.
What is the InChIKey of 3-bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The InChIKey is AIGGUXGOTVJIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3N2O/c1-11(12-2-4-14(5-3-12)17(19,20)21)23-8-6-13(7-9-23)15-10-16(18)22-24-15/h2-5,11,13,15H,6-10H2,1H3.
What are the key properties of 3-bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
3-bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole has a molecular weight of 405.26 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 155344305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).