2-(2,2-dimethylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid

C13H16F3NO3 — CID 107185730

IUPAC2-(2,2-dimethylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESCC1(C)CCCCC1c1nc(C(F)(F)F)c(C(=O)O)o1
InChIInChI=1S/C13H16F3NO3/c1-12(2)6-4-3-5-7(12)10-17-9(13(14,15)16)8(20-10)11(18)19/h7H,3-6H2,1-2H3,(H,18,19)
InChIKeyCNOJMOVQLLECIC-UHFFFAOYSA-N
MW291.27 g/mol
LogP4.08
Rot. Bonds2

About 2-(2,2-dimethylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid

2-(2,2-dimethylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 107185730) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-(2,2-dimethylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-dimethylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID107185730
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name2-(2,2-dimethylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESCC1(C)CCCCC1c1nc(C(F)(F)F)c(C(=O)O)o1
InChIInChI=1S/C13H16F3NO3/c1-12(2)6-4-3-5-7(12)10-17-9(13(14,15)16)8(20-10)11(18)19/h7H,3-6H2,1-2H3,(H,18,19)
InChIKeyCNOJMOVQLLECIC-UHFFFAOYSA-N
XLogP4.08
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(2,2-dimethylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (CID 107185730) is 2-(2,2-dimethylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,2-dimethylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(2,2-dimethylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is CC1(C)CCCCC1c1nc(C(F)(F)F)c(C(=O)O)o1.
What is the InChIKey of 2-(2,2-dimethylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is CNOJMOVQLLECIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-12(2)6-4-3-5-7(12)10-17-9(13(14,15)16)8(20-10)11(18)19/h7H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 2-(2,2-dimethylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
2-(2,2-dimethylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 107185730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).