2-(2,4-difluorophenyl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one

C13H13F2NO2 — CID 53392109

IUPAC2-(2,4-difluorophenyl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one
SMILESCC(C)CC1N=C(c2ccc(F)cc2F)OC1=O
InChIInChI=1S/C13H13F2NO2/c1-7(2)5-11-13(17)18-12(16-11)9-4-3-8(14)6-10(9)15/h3-4,6-7,11H,5H2,1-2H3
InChIKeyYCJHDEKNVDGHIS-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.68
Rot. Bonds3

About 2-(2,4-difluorophenyl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one

2-(2,4-difluorophenyl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one (PubChem CID 53392109) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one
PubChem CID53392109
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Name2-(2,4-difluorophenyl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one
SMILESCC(C)CC1N=C(c2ccc(F)cc2F)OC1=O
InChIInChI=1S/C13H13F2NO2/c1-7(2)5-11-13(17)18-12(16-11)9-4-3-8(14)6-10(9)15/h3-4,6-7,11H,5H2,1-2H3
InChIKeyYCJHDEKNVDGHIS-UHFFFAOYSA-N
XLogP2.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-2-phenyl-2-oxazoline-5-one
CID 495826
Azlactone
CID 65073
4-Isopropylidene-2-phenyl-5(4H)-oxazole
CID 225481
Methyl (4S,5S)-dihydro-5-methyl-2-phenyl-4-oxazolecarboxylate
CID 719711
Methyl (S)-(+)-4,5-dihydro-2-phenyl-4-oxazolecarboxylate
CID 11074512
4-Isopropyl-2-phenyl-2-oxazoline-5-one
CID 339098
Methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 3609401
4-Benzyl-2-phenyl-2-oxazolin-5-one
CID 2756650
benzyl (4S)-2-(3-fluorophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201210
(4S,5S)-5-methyl-2-phenyl-4,5-dihydrooxazole-4-carboxylic acid
CID 46889284
6-Phenyl-5-oxa-7-azaspiro[2.4]hept-6-en-4-one
CID 504604
2-Phenyl-2-oxazoline-4-carboxylic acid tert-butyl ester
CID 11736742

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one?
The IUPAC name of 2-(2,4-difluorophenyl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one (CID 53392109) is 2-(2,4-difluorophenyl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2,4-difluorophenyl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one?
The canonical SMILES for 2-(2,4-difluorophenyl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one is CC(C)CC1N=C(c2ccc(F)cc2F)OC1=O.
What is the InChIKey of 2-(2,4-difluorophenyl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one?
The InChIKey is YCJHDEKNVDGHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-7(2)5-11-13(17)18-12(16-11)9-4-3-8(14)6-10(9)15/h3-4,6-7,11H,5H2,1-2H3.
What are the key properties of 2-(2,4-difluorophenyl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one?
2-(2,4-difluorophenyl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one has a molecular weight of 253.25 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one is sourced from PubChem (CID 53392109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).