3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidine

C18H17BrF3NO — CID 90984919

IUPAC3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidine
SMILESCC1C(c2ccccc2)OCN1Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C18H17BrF3NO/c1-12-17(13-5-3-2-4-6-13)24-11-23(12)10-14-9-15(18(20,21)22)7-8-16(14)19/h2-9,12,17H,10-11H2,1H3
InChIKeyJOJNRDAOXFZLMJ-UHFFFAOYSA-N
MW400.24 g/mol
LogP5.39
Rot. Bonds3

About 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidine

3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidine (PubChem CID 90984919) has the molecular formula C18H17BrF3NO and a molecular weight of 400.24 g/mol. Its IUPAC name is 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidine.

Molecular Properties

Compound Name3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidine
PubChem CID90984919
Molecular FormulaC18H17BrF3NO
Molecular Weight400.24 g/mol
Exact Mass399.04
IUPAC Name3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidine
SMILESCC1C(c2ccccc2)OCN1Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C18H17BrF3NO/c1-12-17(13-5-3-2-4-6-13)24-11-23(12)10-14-9-15(18(20,21)22)7-8-16(14)19/h2-9,12,17H,10-11H2,1H3
InChIKeyJOJNRDAOXFZLMJ-UHFFFAOYSA-N
XLogP5.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.24
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Pyrrolidine, 1-(2-((4-bromophenyl)(4-fluorophenyl)methoxy)ethyl)-, hydrochloride
CID 3024525
(2S,4S,5R)-2-(2-bromophenyl)-3,4-dimethyl-5-phenyloxazolidine
CID 24892495
(2S,3R,6S)-6-benzyl-2,3-bis(4-bromophenyl)-4-methylmorpholine
CID 71663151
benzyl (2R,3R,4R)-2-(2-bromophenyl)-4-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453121
benzyl (2R,3S)-2-(2-bromophenyl)-4-methylene-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453128
1-{2-[(4-Bromophenyl)(4-fluorophenyl)methoxy]ethyl}pyrrolidine
CID 3024526
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(1-bromopropyl)-5-(trifluoromethyl)benzyl]-4-methyl-1,3-oxazolidin-2-one
CID 57617882
(4S,5R)-3-[(2-bromo-5-methylphenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 58119996
(4S,5R)-3-(2-Bromo-5-fluoro-benzyl)-4-methyl-5-phenyl-oxazolidin-2-one
CID 58120056
(5R)-3-[(1S)-1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one
CID 58246431
5-allyl-3-((1S)-1-(4-bromophenyl)ethyl)-5-(4-fluorophenyl)oxazolidin-2-one
CID 58246437
(5S)-3-[(1S)-1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one
CID 58246440

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidine?
The IUPAC name of 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidine (CID 90984919) is 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidine.
What is the SMILES notation for 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidine?
The canonical SMILES for 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidine is CC1C(c2ccccc2)OCN1Cc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidine?
The InChIKey is JOJNRDAOXFZLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3NO/c1-12-17(13-5-3-2-4-6-13)24-11-23(12)10-14-9-15(18(20,21)22)7-8-16(14)19/h2-9,12,17H,10-11H2,1H3.
What are the key properties of 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidine?
3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidine has a molecular weight of 400.24 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidine is sourced from PubChem (CID 90984919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).