(E)-4-diethoxyphosphoryl-1,1,1-trifluoro-2-methylbut-2-ene

C9H16F3O3P — CID 11821329

IUPAC(E)-4-diethoxyphosphoryl-1,1,1-trifluoro-2-methylbut-2-ene
SMILESCCOP(=O)(C/C=C(\C)C(F)(F)F)OCC
InChIInChI=1S/C9H16F3O3P/c1-4-14-16(13,15-5-2)7-6-8(3)9(10,11)12/h6H,4-5,7H2,1-3H3/b8-6+
InChIKeyHCZJBLIQKIUZHY-SOFGYWHQSA-N
MW260.19 g/mol
LogP3.76
Rot. Bonds6

About (E)-4-diethoxyphosphoryl-1,1,1-trifluoro-2-methylbut-2-ene

(E)-4-diethoxyphosphoryl-1,1,1-trifluoro-2-methylbut-2-ene (PubChem CID 11821329) has the molecular formula C9H16F3O3P and a molecular weight of 260.19 g/mol. Its IUPAC name is (E)-4-diethoxyphosphoryl-1,1,1-trifluoro-2-methylbut-2-ene.

Molecular Properties

Compound Name(E)-4-diethoxyphosphoryl-1,1,1-trifluoro-2-methylbut-2-ene
PubChem CID11821329
Molecular FormulaC9H16F3O3P
Molecular Weight260.19 g/mol
Exact Mass260.08
IUPAC Name(E)-4-diethoxyphosphoryl-1,1,1-trifluoro-2-methylbut-2-ene
SMILESCCOP(=O)(C/C=C(\C)C(F)(F)F)OCC
InChIInChI=1S/C9H16F3O3P/c1-4-14-16(13,15-5-2)7-6-8(3)9(10,11)12/h6H,4-5,7H2,1-3H3/b8-6+
InChIKeyHCZJBLIQKIUZHY-SOFGYWHQSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 53.76
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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Related Compounds

Diethyl (3-methylbut-2-en-1-yl)phosphonate
CID 11106521
(Z)-1-diethoxyphosphoryl-1-fluorobut-2-ene
CID 11042014
(E)-1-diethoxyphosphoryl-2-methylbut-2-ene
CID 60075838
2-[Di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylbut-2-ene
CID 10040568
(1,1-Difluoro-4-methylpenta-2,3-dienyl)-ethoxyphosphinic acid
CID 76764487
2-Diethoxyphosphoryl-1,1,1-trifluoro-4-methylpenta-2,3-diene
CID 102260717
(E)-1-[bis(2,2,2-trifluoroethoxy)phosphoryl]but-2-ene
CID 87699622
1-Diethoxyphosphoryl-1,1-difluoro-4-methylpenta-2,3-diene
CID 101098290
Lithium 1-diethoxyphosphoryl-3-methylbut-2-ene
CID 134976110
2-(Diethoxyphosphorylmethyl)-1,1,1-trifluoro-3-methylbut-2-ene
CID 10265338
5-Diethoxyphosphoryl-5,5-difluoro-2-methylpent-2-ene
CID 14268061
2-[Diethoxyphosphoryl(difluoro)methyl]but-1-ene
CID 15418132

Frequently Asked Questions

What is the IUPAC name of (E)-4-diethoxyphosphoryl-1,1,1-trifluoro-2-methylbut-2-ene?
The IUPAC name of (E)-4-diethoxyphosphoryl-1,1,1-trifluoro-2-methylbut-2-ene (CID 11821329) is (E)-4-diethoxyphosphoryl-1,1,1-trifluoro-2-methylbut-2-ene.
What is the SMILES notation for (E)-4-diethoxyphosphoryl-1,1,1-trifluoro-2-methylbut-2-ene?
The canonical SMILES for (E)-4-diethoxyphosphoryl-1,1,1-trifluoro-2-methylbut-2-ene is CCOP(=O)(C/C=C(\C)C(F)(F)F)OCC.
What is the InChIKey of (E)-4-diethoxyphosphoryl-1,1,1-trifluoro-2-methylbut-2-ene?
The InChIKey is HCZJBLIQKIUZHY-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H16F3O3P/c1-4-14-16(13,15-5-2)7-6-8(3)9(10,11)12/h6H,4-5,7H2,1-3H3/b8-6+.
What are the key properties of (E)-4-diethoxyphosphoryl-1,1,1-trifluoro-2-methylbut-2-ene?
(E)-4-diethoxyphosphoryl-1,1,1-trifluoro-2-methylbut-2-ene has a molecular weight of 260.19 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-diethoxyphosphoryl-1,1,1-trifluoro-2-methylbut-2-ene is sourced from PubChem (CID 11821329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).