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

C11H7F2NO3 — CID 82477044

IUPAC5-(3,4-difluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(-c2ccc(F)c(F)c2)c1C(=O)O
InChIInChI=1S/C11H7F2NO3/c1-5-9(11(15)16)10(17-14-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H,15,16)
InChIKeyYTEFXXNXJRGZPP-UHFFFAOYSA-N
MW239.18 g/mol
LogP2.63
Rot. Bonds2

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

5-(3,4-difluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 82477044) has the molecular formula C11H7F2NO3 and a molecular weight of 239.18 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
PubChem CID82477044
Molecular FormulaC11H7F2NO3
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Name5-(3,4-difluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(-c2ccc(F)c(F)c2)c1C(=O)O
InChIInChI=1S/C11H7F2NO3/c1-5-9(11(15)16)10(17-14-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H,15,16)
InChIKeyYTEFXXNXJRGZPP-UHFFFAOYSA-N
XLogP2.63
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-ethoxy-3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
CID 82486561
5-(4-acetylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
CID 175142552
3-(3,4-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 29078560
5-[7-(carboxymethyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid
CID 71264969
5-[7-(1-formyloxycyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid
CID 89449270
4-(3,4-difluorophenyl)-3,5-dimethyl-1,2-oxazole
CID 90732795
5-[6-[2-(1-carboxycyclopropyl)ethynyl]naphthalen-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid
CID 71265445
2-(3,4-difluorophenyl)-6-fluorobenzoic acid
CID 53225881
2-[5-(3-fluoro-4-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid
CID 82304034
3-chloro-5-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 105422177
6-(3,4-difluorophenyl)-2-methylpyridine-3-carboxylic acid
CID 69038091
tert-butyl 5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylate;5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
CID 146623284

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(3,4-difluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid (CID 82477044) is 5-(3,4-difluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-difluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(3,4-difluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid is Cc1noc(-c2ccc(F)c(F)c2)c1C(=O)O.
What is the InChIKey of 5-(3,4-difluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is YTEFXXNXJRGZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO3/c1-5-9(11(15)16)10(17-14-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H,15,16).
What are the key properties of 5-(3,4-difluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid?
5-(3,4-difluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 239.18 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 82477044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).