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

C15H21F2NO3 — CID 103198869

IUPAC2-(4-tert-butylcyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESCC(C)(C)C1CCC(c2nc(C(F)F)c(C(=O)O)o2)CC1
InChIInChI=1S/C15H21F2NO3/c1-15(2,3)9-6-4-8(5-7-9)13-18-10(12(16)17)11(21-13)14(19)20/h8-9,12H,4-7H2,1-3H3,(H,19,20)
InChIKeyAXRAUBWBHLUCQU-UHFFFAOYSA-N
MW301.33 g/mol
LogP4.63
Rot. Bonds3

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

2-(4-tert-butylcyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 103198869) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID103198869
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Name2-(4-tert-butylcyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESCC(C)(C)C1CCC(c2nc(C(F)F)c(C(=O)O)o2)CC1
InChIInChI=1S/C15H21F2NO3/c1-15(2,3)9-6-4-8(5-7-9)13-18-10(12(16)17)11(21-13)14(19)20/h8-9,12H,4-7H2,1-3H3,(H,19,20)
InChIKeyAXRAUBWBHLUCQU-UHFFFAOYSA-N
XLogP4.63
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylcyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(4-tert-butylcyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid (CID 103198869) is 2-(4-tert-butylcyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butylcyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(4-tert-butylcyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid is CC(C)(C)C1CCC(c2nc(C(F)F)c(C(=O)O)o2)CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is AXRAUBWBHLUCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-15(2,3)9-6-4-8(5-7-9)13-18-10(12(16)17)11(21-13)14(19)20/h8-9,12H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 2-(4-tert-butylcyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid?
2-(4-tert-butylcyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 301.33 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 103198869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).