4-(difluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid

C12H12F5NO3 — CID 103198815

IUPAC4-(difluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(C2CCCC(C(F)(F)F)C2)nc1C(F)F
InChIInChI=1S/C12H12F5NO3/c13-9(14)7-8(11(19)20)21-10(18-7)5-2-1-3-6(4-5)12(15,16)17/h5-6,9H,1-4H2,(H,19,20)
InChIKeyGJXDLKHENKTVPB-UHFFFAOYSA-N
MW313.22 g/mol
LogP4.15
Rot. Bonds3

About 4-(difluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid

4-(difluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid (PubChem CID 103198815) has the molecular formula C12H12F5NO3 and a molecular weight of 313.22 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid
PubChem CID103198815
Molecular FormulaC12H12F5NO3
Molecular Weight313.22 g/mol
Exact Mass313.07
IUPAC Name4-(difluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(C2CCCC(C(F)(F)F)C2)nc1C(F)F
InChIInChI=1S/C12H12F5NO3/c13-9(14)7-8(11(19)20)21-10(18-7)5-2-1-3-6(4-5)12(15,16)17/h5-6,9H,1-4H2,(H,19,20)
InChIKeyGJXDLKHENKTVPB-UHFFFAOYSA-N
XLogP4.15
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(oxan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373443
3-bromo-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazole
CID 112571687
1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860181
2,4-dicyclopropyl-1,3-oxazole-5-carboxylic acid
CID 114374227
4-cyclobutyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbonyl chloride
CID 57281902
(2S)-4-methylsulfonyl-2-[5-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]morpholine
CID 129339684
2-cyclopropyl-4-(difluoromethyl)-N-(1,4,4-trimethylcyclohexyl)-1,3-oxazole-5-carboxamide
CID 138008927
2-[3-(trifluoromethyl)cyclohexyl]propanedioic acid
CID 22715203
2-cyclobutyl-4-(difluoromethyl)pyrimidine-5-carboxylic acid
CID 64986088
2-(3-bicyclo[3.1.0]hexanyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953899
4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazole-5-carboxylic acid
CID 103198954
2-(2,2-dimethylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 107185730

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid (CID 103198815) is 4-(difluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid is O=C(O)c1oc(C2CCCC(C(F)(F)F)C2)nc1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid?
The InChIKey is GJXDLKHENKTVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO3/c13-9(14)7-8(11(19)20)21-10(18-7)5-2-1-3-6(4-5)12(15,16)17/h5-6,9H,1-4H2,(H,19,20).
What are the key properties of 4-(difluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid?
4-(difluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid has a molecular weight of 313.22 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 103198815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).