2-[di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylbut-2-ene

C12H22F3O3P — CID 10040568

IUPAC2-[di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylbut-2-ene
SMILESCC(C)=C(CP(=O)(OC(C)C)OC(C)C)C(F)(F)F
InChIInChI=1S/C12H22F3O3P/c1-8(2)11(12(13,14)15)7-19(16,17-9(3)4)18-10(5)6/h9-10H,7H2,1-6H3
InChIKeyXGLLZCYFMZCFBJ-UHFFFAOYSA-N
MW302.27 g/mol
LogP4.93
Rot. Bonds6

About 2-[di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylbut-2-ene

2-[di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylbut-2-ene (PubChem CID 10040568) has the molecular formula C12H22F3O3P and a molecular weight of 302.27 g/mol. Its IUPAC name is 2-[di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylbut-2-ene.

Molecular Properties

Compound Name2-[di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylbut-2-ene
PubChem CID10040568
Molecular FormulaC12H22F3O3P
Molecular Weight302.27 g/mol
Exact Mass302.13
IUPAC Name2-[di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylbut-2-ene
SMILESCC(C)=C(CP(=O)(OC(C)C)OC(C)C)C(F)(F)F
InChIInChI=1S/C12H22F3O3P/c1-8(2)11(12(13,14)15)7-19(16,17-9(3)4)18-10(5)6/h9-10H,7H2,1-6H3
InChIKeyXGLLZCYFMZCFBJ-UHFFFAOYSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 54.93
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

(E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene
CID 139264097
(E)-2-[di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylhex-2-ene
CID 101921763
2-Diethoxyphosphoryl-1,1,1-trifluoro-4-methylpenta-2,3-diene
CID 102260717
(Z)-2-[di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylhex-2-ene
CID 9996716
2-(Diethoxyphosphorylmethyl)-1,1,1-trifluoro-3-methylbut-2-ene
CID 10265338
(E)-4-diethoxyphosphoryl-1,1,1-trifluoro-2-methylbut-2-ene
CID 11821329
(E)-1-di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene
CID 100985719
Copper(1+);1-di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene
CID 177613236
1-Di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene
CID 177613237

Frequently Asked Questions

What is the IUPAC name of 2-[di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylbut-2-ene?
The IUPAC name of 2-[di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylbut-2-ene (CID 10040568) is 2-[di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylbut-2-ene.
What is the SMILES notation for 2-[di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylbut-2-ene?
The canonical SMILES for 2-[di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylbut-2-ene is CC(C)=C(CP(=O)(OC(C)C)OC(C)C)C(F)(F)F.
What is the InChIKey of 2-[di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylbut-2-ene?
The InChIKey is XGLLZCYFMZCFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3O3P/c1-8(2)11(12(13,14)15)7-19(16,17-9(3)4)18-10(5)6/h9-10H,7H2,1-6H3.
What are the key properties of 2-[di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylbut-2-ene?
2-[di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylbut-2-ene has a molecular weight of 302.27 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylbut-2-ene is sourced from PubChem (CID 10040568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).