2-methoxyethyl 3,3,3-trifluoropropanoate;3,3,3-trifluoropropanal

C9H12F6O4 — CID 144841967

IUPAC2-methoxyethyl 3,3,3-trifluoropropanoate;3,3,3-trifluoropropanal
SMILESCOCCOC(=O)CC(F)(F)F.O=CCC(F)(F)F
InChIInChI=1S/C6H9F3O3.C3H3F3O/c1-11-2-3-12-5(10)4-6(7,8)9;4-3(5,6)1-2-7/h2-4H2,1H3;2H,1H2
InChIKeyLWDVVXJGWBWGHQ-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.27
Rot. Bonds5

About 2-methoxyethyl 3,3,3-trifluoropropanoate;3,3,3-trifluoropropanal

2-methoxyethyl 3,3,3-trifluoropropanoate;3,3,3-trifluoropropanal (PubChem CID 144841967) has the molecular formula C9H12F6O4 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-methoxyethyl 3,3,3-trifluoropropanoate;3,3,3-trifluoropropanal.

Molecular Properties

Compound Name2-methoxyethyl 3,3,3-trifluoropropanoate;3,3,3-trifluoropropanal
PubChem CID144841967
Molecular FormulaC9H12F6O4
Molecular Weight298.18 g/mol
Exact Mass298.06
IUPAC Name2-methoxyethyl 3,3,3-trifluoropropanoate;3,3,3-trifluoropropanal
SMILESCOCCOC(=O)CC(F)(F)F.O=CCC(F)(F)F
InChIInChI=1S/C6H9F3O3.C3H3F3O/c1-11-2-3-12-5(10)4-6(7,8)9;4-3(5,6)1-2-7/h2-4H2,1H3;2H,1H2
InChIKeyLWDVVXJGWBWGHQ-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 3,3,3-trifluoropropanoate;3,3,3-trifluoropropanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3,3,3-trifluoropropanoate;3,3,3-trifluoropropanal?
The IUPAC name of 2-methoxyethyl 3,3,3-trifluoropropanoate;3,3,3-trifluoropropanal (CID 144841967) is 2-methoxyethyl 3,3,3-trifluoropropanoate;3,3,3-trifluoropropanal.
What is the SMILES notation for 2-methoxyethyl 3,3,3-trifluoropropanoate;3,3,3-trifluoropropanal?
The canonical SMILES for 2-methoxyethyl 3,3,3-trifluoropropanoate;3,3,3-trifluoropropanal is COCCOC(=O)CC(F)(F)F.O=CCC(F)(F)F.
What is the InChIKey of 2-methoxyethyl 3,3,3-trifluoropropanoate;3,3,3-trifluoropropanal?
The InChIKey is LWDVVXJGWBWGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3.C3H3F3O/c1-11-2-3-12-5(10)4-6(7,8)9;4-3(5,6)1-2-7/h2-4H2,1H3;2H,1H2.
What are the key properties of 2-methoxyethyl 3,3,3-trifluoropropanoate;3,3,3-trifluoropropanal?
2-methoxyethyl 3,3,3-trifluoropropanoate;3,3,3-trifluoropropanal has a molecular weight of 298.18 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3,3,3-trifluoropropanoate;3,3,3-trifluoropropanal is sourced from PubChem (CID 144841967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).