3-[butyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene

C12H17F6O3P — CID 87624466

IUPAC3-[butyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene
SMILESC=CC(OP(=O)(CCCC)OC(C=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6O3P/c1-4-7-8-22(19,20-9(5-2)11(13,14)15)21-10(6-3)12(16,17)18/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyHBQDWQFQBWLEII-UHFFFAOYSA-N
MW354.23 g/mol
LogP5.25
Rot. Bonds9

About 3-[butyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene

3-[butyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene (PubChem CID 87624466) has the molecular formula C12H17F6O3P and a molecular weight of 354.23 g/mol. Its IUPAC name is 3-[butyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene.

Molecular Properties

Compound Name3-[butyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene
PubChem CID87624466
Molecular FormulaC12H17F6O3P
Molecular Weight354.23 g/mol
Exact Mass354.08
IUPAC Name3-[butyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene
SMILESC=CC(OP(=O)(CCCC)OC(C=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6O3P/c1-4-7-8-22(19,20-9(5-2)11(13,14)15)21-10(6-3)12(16,17)18/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyHBQDWQFQBWLEII-UHFFFAOYSA-N
XLogP5.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.23
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[butyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene 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 3-[butyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene?
The IUPAC name of 3-[butyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene (CID 87624466) is 3-[butyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene.
What is the SMILES notation for 3-[butyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene?
The canonical SMILES for 3-[butyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene is C=CC(OP(=O)(CCCC)OC(C=C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[butyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene?
The InChIKey is HBQDWQFQBWLEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F6O3P/c1-4-7-8-22(19,20-9(5-2)11(13,14)15)21-10(6-3)12(16,17)18/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of 3-[butyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene?
3-[butyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene has a molecular weight of 354.23 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene is sourced from PubChem (CID 87624466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).