1-[2,6-difluoro-3-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]ethanone

C20H14F5NO4 — CID 123926535

IUPAC1-[2,6-difluoro-3-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1c(F)ccc(OCCc2cc(-c3ccc(OC(F)(F)F)cc3)no2)c1F
InChIInChI=1S/C20H14F5NO4/c1-11(27)18-15(21)6-7-17(19(18)22)28-9-8-14-10-16(26-30-14)12-2-4-13(5-3-12)29-20(23,24)25/h2-7,10H,8-9H2,1H3
InChIKeyWRJAHIUHHODUME-UHFFFAOYSA-N
MW427.33 g/mol
LogP5.34
Rot. Bonds7

About 1-[2,6-difluoro-3-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]ethanone

1-[2,6-difluoro-3-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]ethanone (PubChem CID 123926535) has the molecular formula C20H14F5NO4 and a molecular weight of 427.33 g/mol. Its IUPAC name is 1-[2,6-difluoro-3-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2,6-difluoro-3-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]ethanone
PubChem CID123926535
Molecular FormulaC20H14F5NO4
Molecular Weight427.33 g/mol
Exact Mass427.08
IUPAC Name1-[2,6-difluoro-3-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1c(F)ccc(OCCc2cc(-c3ccc(OC(F)(F)F)cc3)no2)c1F
InChIInChI=1S/C20H14F5NO4/c1-11(27)18-15(21)6-7-17(19(18)22)28-9-8-14-10-16(26-30-14)12-2-4-13(5-3-12)29-20(23,24)25/h2-7,10H,8-9H2,1H3
InChIKeyWRJAHIUHHODUME-UHFFFAOYSA-N
XLogP5.34
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.33
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2,6-difluoro-3-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]ethanone with MolForge

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Related Compounds

3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
CID 89157206
ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
CID 139453528
2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid
CID 11502868
3-[2-(2-phenylethoxy)-4-[2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid
CID 162599502
methyl 2,6-bis[4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634051
2-methyl-2-[4-[[3-(4-phenylphenyl)-1,2-oxazol-5-yl]methoxy]phenoxy]propanoic acid
CID 11502852
3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1,2-oxazole
CID 118321395
2-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]acetic acid
CID 82295661
5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-oxazole-3-carboxylic acid
CID 90325843
methyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate
CID 134847157
2-methyl-2-[4-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]butanal
CID 89295587
[3-[4-[(3,4-difluorophenyl)methoxy]phenyl]-1,2-oxazol-5-yl]methyl carbamate
CID 46892622

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-3-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]ethanone?
The IUPAC name of 1-[2,6-difluoro-3-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]ethanone (CID 123926535) is 1-[2,6-difluoro-3-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2,6-difluoro-3-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2,6-difluoro-3-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]ethanone is CC(=O)c1c(F)ccc(OCCc2cc(-c3ccc(OC(F)(F)F)cc3)no2)c1F.
What is the InChIKey of 1-[2,6-difluoro-3-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]ethanone?
The InChIKey is WRJAHIUHHODUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5NO4/c1-11(27)18-15(21)6-7-17(19(18)22)28-9-8-14-10-16(26-30-14)12-2-4-13(5-3-12)29-20(23,24)25/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-[2,6-difluoro-3-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]ethanone?
1-[2,6-difluoro-3-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]ethanone has a molecular weight of 427.33 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-3-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 123926535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).