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

C12H8ClF2NO3 — CID 117464297

IUPAC5-[3-chloro-2-(1,1-difluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCC(F)(F)c1c(Cl)cccc1-c1cc(C(=O)O)no1
InChIInChI=1S/C12H8ClF2NO3/c1-12(14,15)10-6(3-2-4-7(10)13)9-5-8(11(17)18)16-19-9/h2-5H,1H3,(H,17,18)
InChIKeyPJQUVKCQCMXETN-UHFFFAOYSA-N
MW287.65 g/mol
LogP3.80
Rot. Bonds3

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

5-[3-chloro-2-(1,1-difluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 117464297) has the molecular formula C12H8ClF2NO3 and a molecular weight of 287.65 g/mol. Its IUPAC name is 5-[3-chloro-2-(1,1-difluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-chloro-2-(1,1-difluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID117464297
Molecular FormulaC12H8ClF2NO3
Molecular Weight287.65 g/mol
Exact Mass287.02
IUPAC Name5-[3-chloro-2-(1,1-difluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCC(F)(F)c1c(Cl)cccc1-c1cc(C(=O)O)no1
InChIInChI=1S/C12H8ClF2NO3/c1-12(14,15)10-6(3-2-4-7(10)13)9-5-8(11(17)18)16-19-9/h2-5H,1H3,(H,17,18)
InChIKeyPJQUVKCQCMXETN-UHFFFAOYSA-N
XLogP3.80
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.65
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-chloro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117386910
5-(2-chloro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117347933
5-(3-fluoro-2-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117315177
1-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethanone;ethane
CID 178176313
5-(2-chloro-3-fluoro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117391990
5-[2-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117341655
5-[2-chloro-4-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117427117
5-[2-(trifluoromethyl)-1H-indol-4-yl]-1,2-oxazole-3-carboxylic acid
CID 117477202
5-(5-bromo-2-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 117487455
5-(3-methyl-1,2-benzoxazol-7-yl)-1,2-oxazole-3-carboxylic acid
CID 117361908
5-(2-chloro-5-methylsulfonylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117485836
5-(5-chloro-2,4-difluoro-3-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117467926

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-(1,1-difluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[3-chloro-2-(1,1-difluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid (CID 117464297) is 5-[3-chloro-2-(1,1-difluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-chloro-2-(1,1-difluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[3-chloro-2-(1,1-difluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid is CC(F)(F)c1c(Cl)cccc1-c1cc(C(=O)O)no1.
What is the InChIKey of 5-[3-chloro-2-(1,1-difluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is PJQUVKCQCMXETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2NO3/c1-12(14,15)10-6(3-2-4-7(10)13)9-5-8(11(17)18)16-19-9/h2-5H,1H3,(H,17,18).
What are the key properties of 5-[3-chloro-2-(1,1-difluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
5-[3-chloro-2-(1,1-difluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 287.65 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-(1,1-difluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117464297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).