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

C9H11F3N2O3 — CID 166651464

IUPAC[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCC1=NOC(C)(C(=O)O/N=C(\C)C(F)(F)F)C1
InChIInChI=1S/C9H11F3N2O3/c1-5-4-8(3,17-13-5)7(15)16-14-6(2)9(10,11)12/h4H2,1-3H3/b14-6+
InChIKeyPIRCHTXTWCIVDT-MKMNVTDBSA-N
MW252.19 g/mol
LogP2.02
Rot. Bonds2

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

[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 166651464) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
PubChem CID166651464
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCC1=NOC(C)(C(=O)O/N=C(\C)C(F)(F)F)C1
InChIInChI=1S/C9H11F3N2O3/c1-5-4-8(3,17-13-5)7(15)16-14-6(2)9(10,11)12/h4H2,1-3H3/b14-6+
InChIKeyPIRCHTXTWCIVDT-MKMNVTDBSA-N
XLogP2.02
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 52.02
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] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (CID 166651464) is [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is CC1=NOC(C)(C(=O)O/N=C(\C)C(F)(F)F)C1.
What is the InChIKey of [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is PIRCHTXTWCIVDT-MKMNVTDBSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-5-4-8(3,17-13-5)7(15)16-14-6(2)9(10,11)12/h4H2,1-3H3/b14-6+.
What are the key properties of [(E)-1,1,1-trifluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 252.19 g/mol, XLogP of 2.02, 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] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 166651464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).