2-butyl-3-methyl-2-(trifluoromethyl)oxirane

C8H13F3O — CID 87423129

IUPAC2-butyl-3-methyl-2-(trifluoromethyl)oxirane
SMILESCCCCC1(C(F)(F)F)OC1C
InChIInChI=1S/C8H13F3O/c1-3-4-5-7(6(2)12-7)8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyYQJUQDQAVDKBOK-UHFFFAOYSA-N
MW182.18 g/mol
LogP2.90
Rot. Bonds3

About 2-butyl-3-methyl-2-(trifluoromethyl)oxirane

2-butyl-3-methyl-2-(trifluoromethyl)oxirane (PubChem CID 87423129) has the molecular formula C8H13F3O and a molecular weight of 182.18 g/mol. Its IUPAC name is 2-butyl-3-methyl-2-(trifluoromethyl)oxirane.

Molecular Properties

Compound Name2-butyl-3-methyl-2-(trifluoromethyl)oxirane
PubChem CID87423129
Molecular FormulaC8H13F3O
Molecular Weight182.18 g/mol
Exact Mass182.09
IUPAC Name2-butyl-3-methyl-2-(trifluoromethyl)oxirane
SMILESCCCCC1(C(F)(F)F)OC1C
InChIInChI=1S/C8H13F3O/c1-3-4-5-7(6(2)12-7)8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyYQJUQDQAVDKBOK-UHFFFAOYSA-N
XLogP2.90
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methyl-2-(trifluoromethyl)oxirane?
The IUPAC name of 2-butyl-3-methyl-2-(trifluoromethyl)oxirane (CID 87423129) is 2-butyl-3-methyl-2-(trifluoromethyl)oxirane.
What is the SMILES notation for 2-butyl-3-methyl-2-(trifluoromethyl)oxirane?
The canonical SMILES for 2-butyl-3-methyl-2-(trifluoromethyl)oxirane is CCCCC1(C(F)(F)F)OC1C.
What is the InChIKey of 2-butyl-3-methyl-2-(trifluoromethyl)oxirane?
The InChIKey is YQJUQDQAVDKBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O/c1-3-4-5-7(6(2)12-7)8(9,10)11/h6H,3-5H2,1-2H3.
What are the key properties of 2-butyl-3-methyl-2-(trifluoromethyl)oxirane?
2-butyl-3-methyl-2-(trifluoromethyl)oxirane has a molecular weight of 182.18 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-2-(trifluoromethyl)oxirane is sourced from PubChem (CID 87423129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).