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

C17H12BrF4NO2 — CID 155344248

IUPAC(5S)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
SMILESCc1cc(F)c([C@@H]2CC(Br)=NO2)cc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12BrF4NO2/c1-9-5-13(19)12(15-8-16(18)23-25-15)7-14(9)24-11-4-2-3-10(6-11)17(20,21)22/h2-7,15H,8H2,1H3/t15-/m0/s1
InChIKeyNSVHOFHFAGRZKU-HNNXBMFYSA-N
MW418.18 g/mol
LogP6.12
Rot. Bonds3

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

(5S)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole (PubChem CID 155344248) has the molecular formula C17H12BrF4NO2 and a molecular weight of 418.18 g/mol. Its IUPAC name is (5S)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
PubChem CID155344248
Molecular FormulaC17H12BrF4NO2
Molecular Weight418.18 g/mol
Exact Mass417.00
IUPAC Name(5S)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
SMILESCc1cc(F)c([C@@H]2CC(Br)=NO2)cc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12BrF4NO2/c1-9-5-13(19)12(15-8-16(18)23-25-15)7-14(9)24-11-4-2-3-10(6-11)17(20,21)22/h2-7,15H,8H2,1H3/t15-/m0/s1
InChIKeyNSVHOFHFAGRZKU-HNNXBMFYSA-N
XLogP6.12
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.18
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole
CID 155344433
3-bromo-5-[4-[3-(2-fluoropropan-2-yl)phenoxy]-5-methyl-2-pyridinyl]-4,5-dihydro-1,2-oxazole
CID 164596073
3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole
CID 155353401
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-methyl-4-[3-(trifluoromethyl)phenoxy]pyridin-2-amine
CID 155344405
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
N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-methylphenyl]-4-(trifluoromethyl)pyridin-2-amine
CID 155344318
(5S)-3-bromo-5-[4-methyl-3-[[4-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-4,5-dihydro-1,2-oxazole;sulfane
CID 167628184
4-methyl-5-[3-(trifluoromethyl)phenoxy]quinoline
CID 151866789

Frequently Asked Questions

What is the IUPAC name of (5S)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole (CID 155344248) is (5S)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole is Cc1cc(F)c([C@@H]2CC(Br)=NO2)cc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of (5S)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is NSVHOFHFAGRZKU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H12BrF4NO2/c1-9-5-13(19)12(15-8-16(18)23-25-15)7-14(9)24-11-4-2-3-10(6-11)17(20,21)22/h2-7,15H,8H2,1H3/t15-/m0/s1.
What are the key properties of (5S)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole?
(5S)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 418.18 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 155344248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).