5-(4,4,4-trifluorobutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C9H11F3N2O4 — CID 107427404

IUPAC5-(4,4,4-trifluorobutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)NCCCC(F)(F)F)C1
InChIInChI=1S/C9H11F3N2O4/c10-9(11,12)2-1-3-13-7(15)6-4-5(8(16)17)14-18-6/h6H,1-4H2,(H,13,15)(H,16,17)
InChIKeyGWJUQPMSKSEQTK-UHFFFAOYSA-N
MW268.19 g/mol
LogP0.67
Rot. Bonds5

About 5-(4,4,4-trifluorobutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-(4,4,4-trifluorobutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107427404) has the molecular formula C9H11F3N2O4 and a molecular weight of 268.19 g/mol. Its IUPAC name is 5-(4,4,4-trifluorobutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4,4,4-trifluorobutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107427404
Molecular FormulaC9H11F3N2O4
Molecular Weight268.19 g/mol
Exact Mass268.07
IUPAC Name5-(4,4,4-trifluorobutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)NCCCC(F)(F)F)C1
InChIInChI=1S/C9H11F3N2O4/c10-9(11,12)2-1-3-13-7(15)6-4-5(8(16)17)14-18-6/h6H,1-4H2,(H,13,15)(H,16,17)
InChIKeyGWJUQPMSKSEQTK-UHFFFAOYSA-N
XLogP0.67
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[[1-(Trifluoromethyl)cyclopropyl]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 106216685
5-[2-(Trifluoromethylsulfanyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 106432288
5-(2,2,2-Trifluoroethylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426650
5-[Methyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426804
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-(2,2-Difluoroethylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427403

Frequently Asked Questions

What is the IUPAC name of 5-(4,4,4-trifluorobutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(4,4,4-trifluorobutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107427404) is 5-(4,4,4-trifluorobutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(4,4,4-trifluorobutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(4,4,4-trifluorobutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is O=C(O)C1=NOC(C(=O)NCCCC(F)(F)F)C1.
What is the InChIKey of 5-(4,4,4-trifluorobutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is GWJUQPMSKSEQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O4/c10-9(11,12)2-1-3-13-7(15)6-4-5(8(16)17)14-18-6/h6H,1-4H2,(H,13,15)(H,16,17).
What are the key properties of 5-(4,4,4-trifluorobutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-(4,4,4-trifluorobutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 268.19 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,4-trifluorobutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107427404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).