2-(2,6-difluorophenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-4,5-dihydro-1,3-oxazole

C23H16F5NO3 — CID 15279929

IUPAC2-(2,6-difluorophenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-4,5-dihydro-1,3-oxazole
SMILESFc1cccc(F)c1C1=NC(COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CO1
InChIInChI=1S/C23H16F5NO3/c24-19-2-1-3-20(25)21(19)22-29-16(13-31-22)12-30-17-8-4-14(5-9-17)15-6-10-18(11-7-15)32-23(26,27)28/h1-11,16H,12-13H2
InChIKeyBGQCXFHXFIHIOB-UHFFFAOYSA-N
MW449.38 g/mol
LogP5.75
Rot. Bonds6

About 2-(2,6-difluorophenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-4,5-dihydro-1,3-oxazole

2-(2,6-difluorophenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-4,5-dihydro-1,3-oxazole (PubChem CID 15279929) has the molecular formula C23H16F5NO3 and a molecular weight of 449.38 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-4,5-dihydro-1,3-oxazole
PubChem CID15279929
Molecular FormulaC23H16F5NO3
Molecular Weight449.38 g/mol
Exact Mass449.11
IUPAC Name2-(2,6-difluorophenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-4,5-dihydro-1,3-oxazole
SMILESFc1cccc(F)c1C1=NC(COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CO1
InChIInChI=1S/C23H16F5NO3/c24-19-2-1-3-20(25)21(19)22-29-16(13-31-22)12-30-17-8-4-14(5-9-17)15-6-10-18(11-7-15)32-23(26,27)28/h1-11,16H,12-13H2
InChIKeyBGQCXFHXFIHIOB-UHFFFAOYSA-N
XLogP5.75
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-4,5-dihydro-1,3-oxazole (CID 15279929) is 2-(2,6-difluorophenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-4,5-dihydro-1,3-oxazole is Fc1cccc(F)c1C1=NC(COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CO1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is BGQCXFHXFIHIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5NO3/c24-19-2-1-3-20(25)21(19)22-29-16(13-31-22)12-30-17-8-4-14(5-9-17)15-6-10-18(11-7-15)32-23(26,27)28/h1-11,16H,12-13H2.
What are the key properties of 2-(2,6-difluorophenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-4,5-dihydro-1,3-oxazole?
2-(2,6-difluorophenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 449.38 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15279929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).