(4R,5R)-4-(4-bromophenyl)-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole

C16H12BrF2NO — CID 12056913

IUPAC(4R,5R)-4-(4-bromophenyl)-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
SMILESC[C@H]1OC(c2c(F)cccc2F)=N[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H12BrF2NO/c1-9-15(10-5-7-11(17)8-6-10)20-16(21-9)14-12(18)3-2-4-13(14)19/h2-9,15H,1H3/t9-,15+/m1/s1
InChIKeyGUBKBSWWPMWSBY-PSLIRLAXSA-N
MW352.18 g/mol
LogP4.63
Rot. Bonds2

About (4R,5R)-4-(4-bromophenyl)-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole

(4R,5R)-4-(4-bromophenyl)-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole (PubChem CID 12056913) has the molecular formula C16H12BrF2NO and a molecular weight of 352.18 g/mol. Its IUPAC name is (4R,5R)-4-(4-bromophenyl)-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R,5R)-4-(4-bromophenyl)-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
PubChem CID12056913
Molecular FormulaC16H12BrF2NO
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name(4R,5R)-4-(4-bromophenyl)-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
SMILESC[C@H]1OC(c2c(F)cccc2F)=N[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H12BrF2NO/c1-9-15(10-5-7-11(17)8-6-10)20-16(21-9)14-12(18)3-2-4-13(14)19/h2-9,15H,1H3/t9-,15+/m1/s1
InChIKeyGUBKBSWWPMWSBY-PSLIRLAXSA-N
XLogP4.63
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-Difluorophenyl)4-(4-bromophenyl)oxazoline
CID 11046011
2-(2,6-Difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole
CID 15007761
2-(2,6-Difluorophenyl)-4-(4-n-decylphenyl)-2-oxazoline
CID 15007772
2-(2,6-Difluorophenyl)-4-(4-ethylphenyl)-4,5-dihydro-1,3-oxazole
CID 76334202
2-(4-bromophenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine
CID 9547846
4-Benzyl-2-(4-bromophenyl)-4,5-dihydro-1,3-oxazole
CID 9547854
(4S)-4-benzyl-2-(4-bromophenyl)-4,5-dihydro-1,3-oxazole
CID 17756835
2-(2,6-Difluorophenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 44414791
2-(2-Bromophenyl)-4-phenyl-4,5-dihydrooxazole
CID 44414803
2-(2,6-Difluorophenyl)-4-(4-hexylphenyl)-4,5-dihydro-1,3-oxazole
CID 14853231
4-(2,4-Difluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 14853270
2-(2,6-Difluorophenyl)-4-(4-dodecylphenyl)-4,5-dihydro-1,3-oxazole
CID 15007777

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(4-bromophenyl)-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R,5R)-4-(4-bromophenyl)-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole (CID 12056913) is (4R,5R)-4-(4-bromophenyl)-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R,5R)-4-(4-bromophenyl)-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R,5R)-4-(4-bromophenyl)-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole is C[C@H]1OC(c2c(F)cccc2F)=N[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (4R,5R)-4-(4-bromophenyl)-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
The InChIKey is GUBKBSWWPMWSBY-PSLIRLAXSA-N. The full InChI is InChI=1S/C16H12BrF2NO/c1-9-15(10-5-7-11(17)8-6-10)20-16(21-9)14-12(18)3-2-4-13(14)19/h2-9,15H,1H3/t9-,15+/m1/s1.
What are the key properties of (4R,5R)-4-(4-bromophenyl)-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
(4R,5R)-4-(4-bromophenyl)-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole has a molecular weight of 352.18 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(4-bromophenyl)-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 12056913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).