butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate

C10H15F3O3 — CID 86762131

IUPACbutyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate
SMILESC=CC(OCC(=O)OCCCC)C(F)(F)F
InChIInChI=1S/C10H15F3O3/c1-3-5-6-15-9(14)7-16-8(4-2)10(11,12)13/h4,8H,2-3,5-7H2,1H3
InChIKeyBBWFRHBQOWDHOQ-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.46
Rot. Bonds7

About butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate

butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate (PubChem CID 86762131) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate.

Molecular Properties

Compound Namebutyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate
PubChem CID86762131
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Namebutyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate
SMILESC=CC(OCC(=O)OCCCC)C(F)(F)F
InChIInChI=1S/C10H15F3O3/c1-3-5-6-15-9(14)7-16-8(4-2)10(11,12)13/h4,8H,2-3,5-7H2,1H3
InChIKeyBBWFRHBQOWDHOQ-UHFFFAOYSA-N
XLogP2.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate 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 butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate?
The IUPAC name of butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate (CID 86762131) is butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate.
What is the SMILES notation for butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate?
The canonical SMILES for butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate is C=CC(OCC(=O)OCCCC)C(F)(F)F.
What is the InChIKey of butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate?
The InChIKey is BBWFRHBQOWDHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O3/c1-3-5-6-15-9(14)7-16-8(4-2)10(11,12)13/h4,8H,2-3,5-7H2,1H3.
What are the key properties of butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate?
butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate has a molecular weight of 240.22 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate is sourced from PubChem (CID 86762131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).