[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate

C12H17F3N2O3 — CID 167387510

IUPAC[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESC/C(=N\OC(=O)C1(C)CC(C(C)(C)C)=NO1)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-7(12(13,14)15)16-19-9(18)11(5)6-8(17-20-11)10(2,3)4/h6H2,1-5H3/b16-7+
InChIKeyPBZBFNWCEKCMEG-FRKPEAEDSA-N
MW294.27 g/mol
LogP3.05
Rot. Bonds2

About [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate

[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 167387510) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID167387510
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESC/C(=N\OC(=O)C1(C)CC(C(C)(C)C)=NO1)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-7(12(13,14)15)16-19-9(18)11(5)6-8(17-20-11)10(2,3)4/h6H2,1-5H3/b16-7+
InChIKeyPBZBFNWCEKCMEG-FRKPEAEDSA-N
XLogP3.05
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 167387510) is [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate is C/C(=N\OC(=O)C1(C)CC(C(C)(C)C)=NO1)C(F)(F)F.
What is the InChIKey of [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is PBZBFNWCEKCMEG-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-7(12(13,14)15)16-19-9(18)11(5)6-8(17-20-11)10(2,3)4/h6H2,1-5H3/b16-7+.
What are the key properties of [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 294.27 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 167387510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).