2-methyl-3-[2-(trifluoromethyl)but-1-enoxymethyl]oxirane

C9H13F3O2 — CID 161377917

IUPAC2-methyl-3-[2-(trifluoromethyl)but-1-enoxymethyl]oxirane
SMILESCCC(=COCC1OC1C)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-3-7(9(10,11)12)4-13-5-8-6(2)14-8/h4,6,8H,3,5H2,1-2H3
InChIKeyVRHZOQPZPNCSOU-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.65
Rot. Bonds4

About 2-methyl-3-[2-(trifluoromethyl)but-1-enoxymethyl]oxirane

2-methyl-3-[2-(trifluoromethyl)but-1-enoxymethyl]oxirane (PubChem CID 161377917) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-methyl-3-[2-(trifluoromethyl)but-1-enoxymethyl]oxirane.

Molecular Properties

Compound Name2-methyl-3-[2-(trifluoromethyl)but-1-enoxymethyl]oxirane
PubChem CID161377917
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name2-methyl-3-[2-(trifluoromethyl)but-1-enoxymethyl]oxirane
SMILESCCC(=COCC1OC1C)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-3-7(9(10,11)12)4-13-5-8-6(2)14-8/h4,6,8H,3,5H2,1-2H3
InChIKeyVRHZOQPZPNCSOU-UHFFFAOYSA-N
XLogP2.65
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(2,3,4,4,4-Pentafluoro-1,3-bis-trifluoromethyl-but-1-enyloxymethyl)-oxirane
CID 131738211
2-[2,2,2-Trifluoro-1-[3,3,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-enoxy]ethyl]oxirane
CID 139908397
2-[2-(Trifluoromethyl)but-1-enoxymethyl]oxetane
CID 151158435
2-[2-(Trifluoromethyl)but-1-enoxy]ethoxycyclobutane
CID 150889306

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(trifluoromethyl)but-1-enoxymethyl]oxirane?
The IUPAC name of 2-methyl-3-[2-(trifluoromethyl)but-1-enoxymethyl]oxirane (CID 161377917) is 2-methyl-3-[2-(trifluoromethyl)but-1-enoxymethyl]oxirane.
What is the SMILES notation for 2-methyl-3-[2-(trifluoromethyl)but-1-enoxymethyl]oxirane?
The canonical SMILES for 2-methyl-3-[2-(trifluoromethyl)but-1-enoxymethyl]oxirane is CCC(=COCC1OC1C)C(F)(F)F.
What is the InChIKey of 2-methyl-3-[2-(trifluoromethyl)but-1-enoxymethyl]oxirane?
The InChIKey is VRHZOQPZPNCSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-3-7(9(10,11)12)4-13-5-8-6(2)14-8/h4,6,8H,3,5H2,1-2H3.
What are the key properties of 2-methyl-3-[2-(trifluoromethyl)but-1-enoxymethyl]oxirane?
2-methyl-3-[2-(trifluoromethyl)but-1-enoxymethyl]oxirane has a molecular weight of 210.19 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(trifluoromethyl)but-1-enoxymethyl]oxirane is sourced from PubChem (CID 161377917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).