5-[methyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C8H9F3N2O4 — CID 107426804

IUPAC5-[methyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C8H9F3N2O4/c1-13(3-8(9,10)11)6(14)5-2-4(7(15)16)12-17-5/h5H,2-3H2,1H3,(H,15,16)
InChIKeyWMFPBHWTAXINLE-UHFFFAOYSA-N
MW254.16 g/mol
LogP0.24
Rot. Bonds3

About 5-[methyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[methyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107426804) has the molecular formula C8H9F3N2O4 and a molecular weight of 254.16 g/mol. Its IUPAC name is 5-[methyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[methyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107426804
Molecular FormulaC8H9F3N2O4
Molecular Weight254.16 g/mol
Exact Mass254.05
IUPAC Name5-[methyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C8H9F3N2O4/c1-13(3-8(9,10)11)6(14)5-2-4(7(15)16)12-17-5/h5H,2-3H2,1H3,(H,15,16)
InChIKeyWMFPBHWTAXINLE-UHFFFAOYSA-N
XLogP0.24
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4,4,4-Trifluorobutan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 105945786
5-(2,2,2-Trifluoroethylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426650
5-[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427008
5-[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427009
5-[4-(2,2,2-Trifluoroethyl)piperazine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427149
5-(3,3,3-Trifluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427183
5-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427219
5-[Methyl(3,3,3-trifluoropropyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427294
5-[3-(Trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427295
5-[4-(Trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427296
5-(2,2-Difluoroethylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427403
5-(4,4,4-Trifluorobutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427404

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[methyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107426804) is 5-[methyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[methyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[methyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CN(CC(F)(F)F)C(=O)C1CC(C(=O)O)=NO1.
What is the InChIKey of 5-[methyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is WMFPBHWTAXINLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4/c1-13(3-8(9,10)11)6(14)5-2-4(7(15)16)12-17-5/h5H,2-3H2,1H3,(H,15,16).
What are the key properties of 5-[methyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[methyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 254.16 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107426804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).