3-[[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide

C17H13BrF2N2O3 — CID 162662542

IUPAC3-[[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OCC2CC(c3ccc(Br)cc3)=NO2)c1F
InChIInChI=1S/C17H13BrF2N2O3/c18-10-3-1-9(2-4-10)13-7-11(25-22-13)8-24-14-6-5-12(19)15(16(14)20)17(21)23/h1-6,11H,7-8H2,(H2,21,23)
InChIKeyVQCGQCBVKBOGPC-UHFFFAOYSA-N
MW411.20 g/mol
LogP3.40
Rot. Bonds5

About 3-[[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide

3-[[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide (PubChem CID 162662542) has the molecular formula C17H13BrF2N2O3 and a molecular weight of 411.20 g/mol. Its IUPAC name is 3-[[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide
PubChem CID162662542
Molecular FormulaC17H13BrF2N2O3
Molecular Weight411.20 g/mol
Exact Mass410.01
IUPAC Name3-[[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OCC2CC(c3ccc(Br)cc3)=NO2)c1F
InChIInChI=1S/C17H13BrF2N2O3/c18-10-3-1-9(2-4-10)13-7-11(25-22-13)8-24-14-6-5-12(19)15(16(14)20)17(21)23/h1-6,11H,7-8H2,(H2,21,23)
InChIKeyVQCGQCBVKBOGPC-UHFFFAOYSA-N
XLogP3.40
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(3-ethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide
CID 162674585
5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 4970471
3-(4-bromophenyl)-5-ethyl-4,5-dihydro-1,2-oxazole
CID 23542518
(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate
CID 4892149
[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane
CID 59749522
4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzohydrazide
CID 4244847
[3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 22022982
2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
CID 89274764
[(5R)-3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 124581701
2-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzoic acid
CID 142664752
3-(5-chloropentoxy)-2,6-difluorobenzamide
CID 66546028
2,6-difluoro-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
CID 59402902

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide (CID 162662542) is 3-[[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide is NC(=O)c1c(F)ccc(OCC2CC(c3ccc(Br)cc3)=NO2)c1F.
What is the InChIKey of 3-[[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide?
The InChIKey is VQCGQCBVKBOGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF2N2O3/c18-10-3-1-9(2-4-10)13-7-11(25-22-13)8-24-14-6-5-12(19)15(16(14)20)17(21)23/h1-6,11H,7-8H2,(H2,21,23).
What are the key properties of 3-[[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide?
3-[[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide has a molecular weight of 411.20 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 162662542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).