3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid

C11H9F2NO3 — CID 103693713

IUPAC3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2ccc(F)c(F)c2)=NO1
InChIInChI=1S/C11H9F2NO3/c1-11(10(15)16)5-9(14-17-11)6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3,(H,15,16)
InChIKeyUYBFIJPYPLYSPN-UHFFFAOYSA-N
MW241.19 g/mol
LogP1.93
Rot. Bonds2

About 3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid

3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 103693713) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID103693713
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Name3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2ccc(F)c(F)c2)=NO1
InChIInChI=1S/C11H9F2NO3/c1-11(10(15)16)5-9(14-17-11)6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3,(H,15,16)
InChIKeyUYBFIJPYPLYSPN-UHFFFAOYSA-N
XLogP1.93
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 93019883
3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 42882800
5-(aminomethyl)-3-(3,4-difluorophenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 82371781
(5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 95658887
3-(4-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 102725072
3-(furan-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 53323582
3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 10633207
3-(3,5-dimethoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 102725076
3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 67515366
3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 68864607
5-methyl-3-(1-methylpyrazol-4-yl)-4H-1,2-oxazole-5-carboxylic acid
CID 102725078
(5S)-N-(2-fluorophenyl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 95051970

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (CID 103693713) is 3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is CC1(C(=O)O)CC(c2ccc(F)c(F)c2)=NO1.
What is the InChIKey of 3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is UYBFIJPYPLYSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO3/c1-11(10(15)16)5-9(14-17-11)6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 241.19 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 103693713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).