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

C12H15F2NO3 — CID 107185723

IUPAC4-(difluoromethyl)-2-(2,2-dimethylcyclopentyl)-1,3-oxazole-5-carboxylic acid
SMILESCC1(C)CCCC1c1nc(C(F)F)c(C(=O)O)o1
InChIInChI=1S/C12H15F2NO3/c1-12(2)5-3-4-6(12)10-15-7(9(13)14)8(18-10)11(16)17/h6,9H,3-5H2,1-2H3,(H,16,17)
InChIKeyQPWLQIYOEOWJMK-UHFFFAOYSA-N
MW259.25 g/mol
LogP3.60
Rot. Bonds3

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

4-(difluoromethyl)-2-(2,2-dimethylcyclopentyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 107185723) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(2,2-dimethylcyclopentyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(2,2-dimethylcyclopentyl)-1,3-oxazole-5-carboxylic acid
PubChem CID107185723
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name4-(difluoromethyl)-2-(2,2-dimethylcyclopentyl)-1,3-oxazole-5-carboxylic acid
SMILESCC1(C)CCCC1c1nc(C(F)F)c(C(=O)O)o1
InChIInChI=1S/C12H15F2NO3/c1-12(2)5-3-4-6(12)10-15-7(9(13)14)8(18-10)11(16)17/h6,9H,3-5H2,1-2H3,(H,16,17)
InChIKeyQPWLQIYOEOWJMK-UHFFFAOYSA-N
XLogP3.60
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(2,2-dimethylcyclopentyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-(2,2-dimethylcyclopentyl)-1,3-oxazole-5-carboxylic acid (CID 107185723) is 4-(difluoromethyl)-2-(2,2-dimethylcyclopentyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-(2,2-dimethylcyclopentyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-(2,2-dimethylcyclopentyl)-1,3-oxazole-5-carboxylic acid is CC1(C)CCCC1c1nc(C(F)F)c(C(=O)O)o1.
What is the InChIKey of 4-(difluoromethyl)-2-(2,2-dimethylcyclopentyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is QPWLQIYOEOWJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-12(2)5-3-4-6(12)10-15-7(9(13)14)8(18-10)11(16)17/h6,9H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 4-(difluoromethyl)-2-(2,2-dimethylcyclopentyl)-1,3-oxazole-5-carboxylic acid?
4-(difluoromethyl)-2-(2,2-dimethylcyclopentyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 259.25 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(2,2-dimethylcyclopentyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 107185723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).