2-Tert-butyl-4-fluoro-3-phenyl-1,2-oxazol-5-one

C13H14FNO2 — CID 102584210

IUPAC2-tert-butyl-4-fluoro-3-phenyl-1,2-oxazol-5-one
SMILESCC(C)(C)N1C(=C(C(=O)O1)F)C2=CC=CC=C2
InChIInChI=1S/C13H14FNO2/c1-13(2,3)15-11(10(14)12(16)17-15)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyMQYZFROMFMWEIP-UHFFFAOYSA-N
MW235.25 g/mol
LogP3.40
Rot. Bonds2

About 2-Tert-butyl-4-fluoro-3-phenyl-1,2-oxazol-5-one

2-Tert-butyl-4-fluoro-3-phenyl-1,2-oxazol-5-one (PubChem CID 102584210) has the molecular formula C13H14FNO2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 2-tert-butyl-4-fluoro-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name2-Tert-butyl-4-fluoro-3-phenyl-1,2-oxazol-5-one
PubChem CID102584210
Molecular FormulaC13H14FNO2
Molecular Weight235.25 g/mol
Exact Mass235.10
IUPAC Name2-tert-butyl-4-fluoro-3-phenyl-1,2-oxazol-5-one
SMILESCC(C)(C)N1C(=C(C(=O)O1)F)C2=CC=CC=C2
InChIInChI=1S/C13H14FNO2/c1-13(2,3)15-11(10(14)12(16)17-15)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyMQYZFROMFMWEIP-UHFFFAOYSA-N
XLogP3.40
TPSA29.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity351

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-Phenylmaleisoimide
CID 568654
3-Phenyl-4-methyl-5-hydroxy-isoxazole
CID 576162
5(2H)-Isoxazolone, 2-methyl-3-phenyl-
CID 12355251
4-Isoxazolecarboxaldehyde, 2,5-dihydro-2-methyl-5-oxo-3-phenyl-
CID 92555
3-Phenyl-2-(2,2,2-trifluoroacetyl)-1,2-oxazol-5-one
CID 10611143
2-(4-Fluorobenzoyl)-3-methyl-1,2-oxazol-5-one
CID 20405589
(E)-3-acetamido-2-fluoro-3-phenylprop-2-enoic acid
CID 68823751
3-(4-Fluorophenyl)-1,2-oxazol-5-ol
CID 75359316
3-(4-fluorophenyl)-4-propan-2-yl-2H-1,2-oxazol-5-one
CID 85827112
3-(4-Fluorophenyl)-3-(methoxyamino)prop-2-enoic acid
CID 90937214
2-Acetyl-3-phenyl-1,2-oxazol-5-one
CID 15271056
3-(2-Fluorophenyl)-1,2-oxazol-5-ol
CID 75359324

Frequently Asked Questions

What is the IUPAC name of 2-Tert-butyl-4-fluoro-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of 2-Tert-butyl-4-fluoro-3-phenyl-1,2-oxazol-5-one (CID 102584210) is 2-tert-butyl-4-fluoro-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for 2-Tert-butyl-4-fluoro-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for 2-Tert-butyl-4-fluoro-3-phenyl-1,2-oxazol-5-one is CC(C)(C)N1C(=C(C(=O)O1)F)C2=CC=CC=C2.
What is the InChIKey of 2-Tert-butyl-4-fluoro-3-phenyl-1,2-oxazol-5-one?
The InChIKey is MQYZFROMFMWEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-13(2,3)15-11(10(14)12(16)17-15)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of 2-Tert-butyl-4-fluoro-3-phenyl-1,2-oxazol-5-one?
2-Tert-butyl-4-fluoro-3-phenyl-1,2-oxazol-5-one has a molecular weight of 235.25 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Tert-butyl-4-fluoro-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 102584210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).