1,1,1-trifluoro-4-(2-methoxyethylimino)pentan-2-one

C8H12F3NO2 — CID 8025311

IUPAC1,1,1-trifluoro-4-(2-methoxyethylimino)pentan-2-one
SMILESCOCC/N=C(\C)CC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-6(12-3-4-14-2)5-7(13)8(9,10)11/h3-5H2,1-2H3/b12-6+
InChIKeyHODAMCKLALFBFT-WUXMJOGZSA-N
MW211.18 g/mol
LogP1.62
Rot. Bonds5

About 1,1,1-trifluoro-4-(2-methoxyethylimino)pentan-2-one

1,1,1-trifluoro-4-(2-methoxyethylimino)pentan-2-one (PubChem CID 8025311) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(2-methoxyethylimino)pentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(2-methoxyethylimino)pentan-2-one
PubChem CID8025311
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name1,1,1-trifluoro-4-(2-methoxyethylimino)pentan-2-one
SMILESCOCC/N=C(\C)CC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-6(12-3-4-14-2)5-7(13)8(9,10)11/h3-5H2,1-2H3/b12-6+
InChIKeyHODAMCKLALFBFT-WUXMJOGZSA-N
XLogP1.62
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,1,1-Trifluoro-4-(2-hydroxyethylimino)pentan-2-one
CID 90899458
1,1,1,5,5,5-Hexafluoro-4-(2-methoxyethylimino)pentan-2-one
CID 86180035
1,1,1-Trifluoro-4-propyliminopentan-2-one
CID 118001960
5,5,5-Trifluoro-4-propyliminopentan-2-one
CID 144821708
4-(2,2-Dimethoxyethylimino)-1,1,1-trifluoropentan-2-one
CID 8025306
4-(2-Methoxyethylimino)pentan-2-one
CID 15537421
4-(2-Ethoxyethylimino)pentan-2-one
CID 85786132

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(2-methoxyethylimino)pentan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(2-methoxyethylimino)pentan-2-one (CID 8025311) is 1,1,1-trifluoro-4-(2-methoxyethylimino)pentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(2-methoxyethylimino)pentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(2-methoxyethylimino)pentan-2-one is COCC/N=C(\C)CC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(2-methoxyethylimino)pentan-2-one?
The InChIKey is HODAMCKLALFBFT-WUXMJOGZSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-6(12-3-4-14-2)5-7(13)8(9,10)11/h3-5H2,1-2H3/b12-6+.
What are the key properties of 1,1,1-trifluoro-4-(2-methoxyethylimino)pentan-2-one?
1,1,1-trifluoro-4-(2-methoxyethylimino)pentan-2-one has a molecular weight of 211.18 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(2-methoxyethylimino)pentan-2-one is sourced from PubChem (CID 8025311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).