3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid

C12H9F2NO3 — CID 117385137

IUPAC3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCC(F)(F)c1ccc(-c2cc(C(=O)O)on2)cc1
InChIInChI=1S/C12H9F2NO3/c1-12(13,14)8-4-2-7(3-5-8)9-6-10(11(16)17)18-15-9/h2-6H,1H3,(H,16,17)
InChIKeyAPRXIOLMNNFZRX-UHFFFAOYSA-N
MW253.20 g/mol
LogP3.15
Rot. Bonds3

About 3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid

3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 117385137) has the molecular formula C12H9F2NO3 and a molecular weight of 253.20 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID117385137
Molecular FormulaC12H9F2NO3
Molecular Weight253.20 g/mol
Exact Mass253.06
IUPAC Name3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCC(F)(F)c1ccc(-c2cc(C(=O)O)on2)cc1
InChIInChI=1S/C12H9F2NO3/c1-12(13,14)8-4-2-7(3-5-8)9-6-10(11(16)17)18-15-9/h2-6H,1H3,(H,16,17)
InChIKeyAPRXIOLMNNFZRX-UHFFFAOYSA-N
XLogP3.15
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112585
3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl chloride
CID 82371280
3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazol-5-amine
CID 117321318
3-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112539
3-(3,4-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 29078560
3-[4-(3-methoxy-3-methylbutyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112571
3-[4-(3-fluoropropyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117375396
3-(3,4-diethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117364843
3-[4-(methanesulfonamido)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117453436
3-[2-(trifluoromethyl)-1-benzofuran-5-yl]-1,2-oxazole-5-carboxylic acid
CID 117478539
3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid
CID 117498666
3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 67517083

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid (CID 117385137) is 3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid is CC(F)(F)c1ccc(-c2cc(C(=O)O)on2)cc1.
What is the InChIKey of 3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is APRXIOLMNNFZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO3/c1-12(13,14)8-4-2-7(3-5-8)9-6-10(11(16)17)18-15-9/h2-6H,1H3,(H,16,17).
What are the key properties of 3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 253.20 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117385137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).