4,4,4-trifluoro-3-[1,1,1-trifluorobut-3-en-2-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxybut-1-ene

C10H10F9O3P — CID 90787747

IUPAC4,4,4-trifluoro-3-[1,1,1-trifluorobut-3-en-2-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxybut-1-ene
SMILESC=CC(OP(=O)(CC(F)(F)F)OC(C=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F9O3P/c1-3-6(9(14,15)16)21-23(20,5-8(11,12)13)22-7(4-2)10(17,18)19/h3-4,6-7H,1-2,5H2
InChIKeyXMYIFILOPXSPRE-UHFFFAOYSA-N
MW380.14 g/mol
LogP5.01
Rot. Bonds7

About 4,4,4-trifluoro-3-[1,1,1-trifluorobut-3-en-2-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxybut-1-ene

4,4,4-trifluoro-3-[1,1,1-trifluorobut-3-en-2-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxybut-1-ene (PubChem CID 90787747) has the molecular formula C10H10F9O3P and a molecular weight of 380.14 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[1,1,1-trifluorobut-3-en-2-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxybut-1-ene.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[1,1,1-trifluorobut-3-en-2-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxybut-1-ene
PubChem CID90787747
Molecular FormulaC10H10F9O3P
Molecular Weight380.14 g/mol
Exact Mass380.02
IUPAC Name4,4,4-trifluoro-3-[1,1,1-trifluorobut-3-en-2-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxybut-1-ene
SMILESC=CC(OP(=O)(CC(F)(F)F)OC(C=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F9O3P/c1-3-6(9(14,15)16)21-23(20,5-8(11,12)13)22-7(4-2)10(17,18)19/h3-4,6-7H,1-2,5H2
InChIKeyXMYIFILOPXSPRE-UHFFFAOYSA-N
XLogP5.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.14
LogP ≤ 55.01
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[1,1,1-trifluorobut-3-en-2-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxybut-1-ene?
The IUPAC name of 4,4,4-trifluoro-3-[1,1,1-trifluorobut-3-en-2-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxybut-1-ene (CID 90787747) is 4,4,4-trifluoro-3-[1,1,1-trifluorobut-3-en-2-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxybut-1-ene.
What is the SMILES notation for 4,4,4-trifluoro-3-[1,1,1-trifluorobut-3-en-2-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxybut-1-ene?
The canonical SMILES for 4,4,4-trifluoro-3-[1,1,1-trifluorobut-3-en-2-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxybut-1-ene is C=CC(OP(=O)(CC(F)(F)F)OC(C=C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[1,1,1-trifluorobut-3-en-2-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxybut-1-ene?
The InChIKey is XMYIFILOPXSPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F9O3P/c1-3-6(9(14,15)16)21-23(20,5-8(11,12)13)22-7(4-2)10(17,18)19/h3-4,6-7H,1-2,5H2.
What are the key properties of 4,4,4-trifluoro-3-[1,1,1-trifluorobut-3-en-2-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxybut-1-ene?
4,4,4-trifluoro-3-[1,1,1-trifluorobut-3-en-2-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxybut-1-ene has a molecular weight of 380.14 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[1,1,1-trifluorobut-3-en-2-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxybut-1-ene is sourced from PubChem (CID 90787747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).