4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid

C12H8F3NO4 — CID 103198823

IUPAC4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid
SMILESCOc1ccc(-c2nc(C(F)F)c(C(=O)O)o2)cc1F
InChIInChI=1S/C12H8F3NO4/c1-19-7-3-2-5(4-6(7)13)11-16-8(10(14)15)9(20-11)12(17)18/h2-4,10H,1H3,(H,17,18)
InChIKeyDPCLOYTXPMQROB-UHFFFAOYSA-N
MW287.19 g/mol
LogP3.13
Rot. Bonds4

About 4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid

4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 103198823) has the molecular formula C12H8F3NO4 and a molecular weight of 287.19 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid
PubChem CID103198823
Molecular FormulaC12H8F3NO4
Molecular Weight287.19 g/mol
Exact Mass287.04
IUPAC Name4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid
SMILESCOc1ccc(-c2nc(C(F)F)c(C(=O)O)o2)cc1F
InChIInChI=1S/C12H8F3NO4/c1-19-7-3-2-5(4-6(7)13)11-16-8(10(14)15)9(20-11)12(17)18/h2-4,10H,1H3,(H,17,18)
InChIKeyDPCLOYTXPMQROB-UHFFFAOYSA-N
XLogP3.13
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953955
2-(4-fluoro-3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
CID 81284164
2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198896
4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid
CID 103198964
2-(3-fluoro-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
CID 81332827
4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198970
4-(difluoromethyl)-2-(3-propoxyphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198883
4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547
2-(3-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 98032866
2-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]acetic acid
CID 82133676
ethyl 2-(4-fluoro-3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carboxylate
CID 81284241
4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198841

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid (CID 103198823) is 4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid is COc1ccc(-c2nc(C(F)F)c(C(=O)O)o2)cc1F.
What is the InChIKey of 4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is DPCLOYTXPMQROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO4/c1-19-7-3-2-5(4-6(7)13)11-16-8(10(14)15)9(20-11)12(17)18/h2-4,10H,1H3,(H,17,18).
What are the key properties of 4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid?
4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 287.19 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 103198823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).