4-ethynyl-2-methyl-5-(trifluoromethyl)-1,3,2λ5-dioxaphospholane 2-oxide

C6H6F3O3P — CID 89441946

IUPAC4-ethynyl-2-methyl-5-(trifluoromethyl)-1,3,2λ5-dioxaphospholane 2-oxide
SMILESC#CC1OP(C)(=O)OC1C(F)(F)F
InChIInChI=1S/C6H6F3O3P/c1-3-4-5(6(7,8)9)12-13(2,10)11-4/h1,4-5H,2H3
InChIKeyIKMWFAOMJWZDDA-UHFFFAOYSA-N
MW214.08 g/mol
LogP1.79
Rot. Bonds

About 4-ethynyl-2-methyl-5-(trifluoromethyl)-1,3,2λ5-dioxaphospholane 2-oxide

4-ethynyl-2-methyl-5-(trifluoromethyl)-1,3,2λ5-dioxaphospholane 2-oxide (PubChem CID 89441946) has the molecular formula C6H6F3O3P and a molecular weight of 214.08 g/mol. Its IUPAC name is 4-ethynyl-2-methyl-5-(trifluoromethyl)-1,3,2λ5-dioxaphospholane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-2-methyl-5-(trifluoromethyl)-1,3,2λ5-dioxaphospholane 2-oxide
PubChem CID89441946
Molecular FormulaC6H6F3O3P
Molecular Weight214.08 g/mol
Exact Mass214.00
IUPAC Name4-ethynyl-2-methyl-5-(trifluoromethyl)-1,3,2λ5-dioxaphospholane 2-oxide
SMILESC#CC1OP(C)(=O)OC1C(F)(F)F
InChIInChI=1S/C6H6F3O3P/c1-3-4-5(6(7,8)9)12-13(2,10)11-4/h1,4-5H,2H3
InChIKeyIKMWFAOMJWZDDA-UHFFFAOYSA-N
XLogP1.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.08
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methyl-5-(trifluoromethyl)-1,3,2λ5-dioxaphospholane 2-oxide?
The IUPAC name of 4-ethynyl-2-methyl-5-(trifluoromethyl)-1,3,2λ5-dioxaphospholane 2-oxide (CID 89441946) is 4-ethynyl-2-methyl-5-(trifluoromethyl)-1,3,2λ5-dioxaphospholane 2-oxide.
What is the SMILES notation for 4-ethynyl-2-methyl-5-(trifluoromethyl)-1,3,2λ5-dioxaphospholane 2-oxide?
The canonical SMILES for 4-ethynyl-2-methyl-5-(trifluoromethyl)-1,3,2λ5-dioxaphospholane 2-oxide is C#CC1OP(C)(=O)OC1C(F)(F)F.
What is the InChIKey of 4-ethynyl-2-methyl-5-(trifluoromethyl)-1,3,2λ5-dioxaphospholane 2-oxide?
The InChIKey is IKMWFAOMJWZDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3O3P/c1-3-4-5(6(7,8)9)12-13(2,10)11-4/h1,4-5H,2H3.
What are the key properties of 4-ethynyl-2-methyl-5-(trifluoromethyl)-1,3,2λ5-dioxaphospholane 2-oxide?
4-ethynyl-2-methyl-5-(trifluoromethyl)-1,3,2λ5-dioxaphospholane 2-oxide has a molecular weight of 214.08 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methyl-5-(trifluoromethyl)-1,3,2λ5-dioxaphospholane 2-oxide is sourced from PubChem (CID 89441946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).