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

C11H14F3NO3 — CID 114247148

IUPAC2-hexan-2-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESCCCCC(C)c1nc(C(F)(F)F)c(C(=O)O)o1
InChIInChI=1S/C11H14F3NO3/c1-3-4-5-6(2)9-15-8(11(12,13)14)7(18-9)10(16)17/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyYJLFZNHNKFJOSX-UHFFFAOYSA-N
MW265.23 g/mol
LogP3.69
Rot. Bonds5

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

2-hexan-2-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114247148) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is 2-hexan-2-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-hexan-2-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID114247148
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name2-hexan-2-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESCCCCC(C)c1nc(C(F)(F)F)c(C(=O)O)o1
InChIInChI=1S/C11H14F3NO3/c1-3-4-5-6(2)9-15-8(11(12,13)14)7(18-9)10(16)17/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyYJLFZNHNKFJOSX-UHFFFAOYSA-N
XLogP3.69
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylbutan-2-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103199394
5-hexan-2-yl-1,2,4-oxadiazole-3-carboxylic acid
CID 165484826
2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid
CID 162015662
4-tert-butyl-2-(3-methylbutan-2-yl)-1,3-oxazole-5-carboxylic acid
CID 114372866
4-(trifluoromethyl)-2-(2,4,5-trimethylfuran-3-yl)-1,3-oxazole-5-carboxylic acid
CID 103199343
2-(3,5-dimethylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 58428727
2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103213460
2-[(2R)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2R)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;bis(2-propan-2-yl-1,3-oxazole-4-carboxylic acid)
CID 162015663
4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid
CID 114373081
2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 58428649
2-[(2S)-pentan-2-yl]-1,3-oxazole-4-carboxylic acid
CID 161037098
2-tert-butyl-5-hexan-2-yl-4-methyl-1,3-oxazole
CID 138661537

Frequently Asked Questions

What is the IUPAC name of 2-hexan-2-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-hexan-2-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (CID 114247148) is 2-hexan-2-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-hexan-2-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-hexan-2-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is CCCCC(C)c1nc(C(F)(F)F)c(C(=O)O)o1.
What is the InChIKey of 2-hexan-2-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is YJLFZNHNKFJOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-3-4-5-6(2)9-15-8(11(12,13)14)7(18-9)10(16)17/h6H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 2-hexan-2-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
2-hexan-2-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 265.23 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexan-2-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114247148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).