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

C17H12BrF4NO2 — CID 155344280

IUPAC(5R)-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-/m1/s1
InChIKeyNSVHOFHFAGRZKU-OAHLLOKOSA-N
MW418.18 g/mol
LogP6.12
Rot. Bonds3

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

(5R)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole (PubChem CID 155344280) has the molecular formula C17H12BrF4NO2 and a molecular weight of 418.18 g/mol. Its IUPAC name is (5R)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5R)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
PubChem CID155344280
Molecular FormulaC17H12BrF4NO2
Molecular Weight418.18 g/mol
Exact Mass417.00
IUPAC Name(5R)-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-/m1/s1
InChIKeyNSVHOFHFAGRZKU-OAHLLOKOSA-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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5R)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole (CID 155344280) is (5R)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5R)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5R)-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 (5R)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is NSVHOFHFAGRZKU-OAHLLOKOSA-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-/m1/s1.
What are the key properties of (5R)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole?
(5R)-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 (5R)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 155344280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).