3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole

C16H12BrF3N2O2 — CID 155353401

IUPAC3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole
SMILESCc1ncc(C2CC(Br)=NO2)cc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12BrF3N2O2/c1-9-13(5-10(8-21-9)14-7-15(17)22-24-14)23-12-4-2-3-11(6-12)16(18,19)20/h2-6,8,14H,7H2,1H3
InChIKeyDWNXCAOZJNLRPY-UHFFFAOYSA-N
MW401.18 g/mol
LogP5.37
Rot. Bonds3

About 3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole

3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole (PubChem CID 155353401) has the molecular formula C16H12BrF3N2O2 and a molecular weight of 401.18 g/mol. Its IUPAC name is 3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole
PubChem CID155353401
Molecular FormulaC16H12BrF3N2O2
Molecular Weight401.18 g/mol
Exact Mass400.00
IUPAC Name3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole
SMILESCc1ncc(C2CC(Br)=NO2)cc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12BrF3N2O2/c1-9-13(5-10(8-21-9)14-7-15(17)22-24-14)23-12-4-2-3-11(6-12)16(18,19)20/h2-6,8,14H,7H2,1H3
InChIKeyDWNXCAOZJNLRPY-UHFFFAOYSA-N
XLogP5.37
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.18
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole
CID 155344433
(5S)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
CID 155344248
3-bromo-5-[4-[3-(2-fluoropropan-2-yl)phenoxy]-5-methyl-2-pyridinyl]-4,5-dihydro-1,2-oxazole
CID 164596073
3-chloro-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
CID 155344344
5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole
CID 155353353
ethane-1,2-diimine;5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-amine
CID 163393745
5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline
CID 155344427
(5R)-3-bromo-5-[5-methyl-7-[3-(trifluoromethyl)phenoxy]-6H-quinolin-5-yl]-4,5-dihydro-1,2-oxazole
CID 162620161
5-methyl-4-[3-(trifluoromethyl)phenoxy]pyridin-2-amine
CID 155344405
(5R)-3-[(6-methyl-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
CID 58126225
(5S)-3-[(6-methyl-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
CID 58126593
(5S)-3-bromo-5-[4-methyl-3-[[4-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-4,5-dihydro-1,2-oxazole;sulfane
CID 167628184

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole (CID 155353401) is 3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole is Cc1ncc(C2CC(Br)=NO2)cc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is DWNXCAOZJNLRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N2O2/c1-9-13(5-10(8-21-9)14-7-15(17)22-24-14)23-12-4-2-3-11(6-12)16(18,19)20/h2-6,8,14H,7H2,1H3.
What are the key properties of 3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole?
3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 401.18 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 155353401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).