2,2,2-trifluoroethyl (1E)-N-propan-2-ylideneethanehydrazonate

C7H11F3N2O — CID 13199102

IUPAC2,2,2-trifluoroethyl (1E)-N-propan-2-ylideneethanehydrazonate
SMILESCC(C)=N/N=C(\C)OCC(F)(F)F
InChIInChI=1S/C7H11F3N2O/c1-5(2)11-12-6(3)13-4-7(8,9)10/h4H2,1-3H3/b12-6+
InChIKeyKUWFTRPCVKGGRA-WUXMJOGZSA-N
MW196.17 g/mol
LogP2.38
Rot. Bonds2

About 2,2,2-trifluoroethyl (1E)-N-propan-2-ylideneethanehydrazonate

2,2,2-trifluoroethyl (1E)-N-propan-2-ylideneethanehydrazonate (PubChem CID 13199102) has the molecular formula C7H11F3N2O and a molecular weight of 196.17 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (1E)-N-propan-2-ylideneethanehydrazonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (1E)-N-propan-2-ylideneethanehydrazonate
PubChem CID13199102
Molecular FormulaC7H11F3N2O
Molecular Weight196.17 g/mol
Exact Mass196.08
IUPAC Name2,2,2-trifluoroethyl (1E)-N-propan-2-ylideneethanehydrazonate
SMILESCC(C)=N/N=C(\C)OCC(F)(F)F
InChIInChI=1S/C7H11F3N2O/c1-5(2)11-12-6(3)13-4-7(8,9)10/h4H2,1-3H3/b12-6+
InChIKeyKUWFTRPCVKGGRA-WUXMJOGZSA-N
XLogP2.38
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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 2,2,2-trifluoroethyl (1E)-N-propan-2-ylideneethanehydrazonate?
The IUPAC name of 2,2,2-trifluoroethyl (1E)-N-propan-2-ylideneethanehydrazonate (CID 13199102) is 2,2,2-trifluoroethyl (1E)-N-propan-2-ylideneethanehydrazonate.
What is the SMILES notation for 2,2,2-trifluoroethyl (1E)-N-propan-2-ylideneethanehydrazonate?
The canonical SMILES for 2,2,2-trifluoroethyl (1E)-N-propan-2-ylideneethanehydrazonate is CC(C)=N/N=C(\C)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (1E)-N-propan-2-ylideneethanehydrazonate?
The InChIKey is KUWFTRPCVKGGRA-WUXMJOGZSA-N. The full InChI is InChI=1S/C7H11F3N2O/c1-5(2)11-12-6(3)13-4-7(8,9)10/h4H2,1-3H3/b12-6+.
What are the key properties of 2,2,2-trifluoroethyl (1E)-N-propan-2-ylideneethanehydrazonate?
2,2,2-trifluoroethyl (1E)-N-propan-2-ylideneethanehydrazonate has a molecular weight of 196.17 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (1E)-N-propan-2-ylideneethanehydrazonate is sourced from PubChem (CID 13199102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).