2-(4,4-difluorocyclohexyl)-4-ethyl-1,3-oxazole-5-carboxylic acid

C12H15F2NO3 — CID 104842461

IUPAC2-(4,4-difluorocyclohexyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(C2CCC(F)(F)CC2)oc1C(=O)O
InChIInChI=1S/C12H15F2NO3/c1-2-8-9(11(16)17)18-10(15-8)7-3-5-12(13,14)6-4-7/h7H,2-6H2,1H3,(H,16,17)
InChIKeyBZKGBKZAFVQLSU-UHFFFAOYSA-N
MW259.25 g/mol
LogP3.23
Rot. Bonds3

About 2-(4,4-difluorocyclohexyl)-4-ethyl-1,3-oxazole-5-carboxylic acid

2-(4,4-difluorocyclohexyl)-4-ethyl-1,3-oxazole-5-carboxylic acid (PubChem CID 104842461) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-4-ethyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
PubChem CID104842461
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name2-(4,4-difluorocyclohexyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(C2CCC(F)(F)CC2)oc1C(=O)O
InChIInChI=1S/C12H15F2NO3/c1-2-8-9(11(16)17)18-10(15-8)7-3-5-12(13,14)6-4-7/h7H,2-6H2,1H3,(H,16,17)
InChIKeyBZKGBKZAFVQLSU-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-4-ethyl-1,3-oxazole-5-carboxylic acid (CID 104842461) is 2-(4,4-difluorocyclohexyl)-4-ethyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-4-ethyl-1,3-oxazole-5-carboxylic acid is CCc1nc(C2CCC(F)(F)CC2)oc1C(=O)O.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is BZKGBKZAFVQLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-2-8-9(11(16)17)18-10(15-8)7-3-5-12(13,14)6-4-7/h7H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-(4,4-difluorocyclohexyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
2-(4,4-difluorocyclohexyl)-4-ethyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 259.25 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-4-ethyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 104842461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).