4-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxane

C10H15F3O — CID 155106226

IUPAC4-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxane
SMILESC=C(C)C(C1CCOCC1)C(F)(F)F
InChIInChI=1S/C10H15F3O/c1-7(2)9(10(11,12)13)8-3-5-14-6-4-8/h8-9H,1,3-6H2,2H3
InChIKeyAGOAXQBHYYSWFY-UHFFFAOYSA-N
MW208.22 g/mol
LogP3.17
Rot. Bonds2

About 4-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxane

4-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxane (PubChem CID 155106226) has the molecular formula C10H15F3O and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxane.

Molecular Properties

Compound Name4-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxane
PubChem CID155106226
Molecular FormulaC10H15F3O
Molecular Weight208.22 g/mol
Exact Mass208.11
IUPAC Name4-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxane
SMILESC=C(C)C(C1CCOCC1)C(F)(F)F
InChIInChI=1S/C10H15F3O/c1-7(2)9(10(11,12)13)8-3-5-14-6-4-8/h8-9H,1,3-6H2,2H3
InChIKeyAGOAXQBHYYSWFY-UHFFFAOYSA-N
XLogP3.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxane?
The IUPAC name of 4-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxane (CID 155106226) is 4-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxane.
What is the SMILES notation for 4-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxane?
The canonical SMILES for 4-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxane is C=C(C)C(C1CCOCC1)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxane?
The InChIKey is AGOAXQBHYYSWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O/c1-7(2)9(10(11,12)13)8-3-5-14-6-4-8/h8-9H,1,3-6H2,2H3.
What are the key properties of 4-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxane?
4-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxane has a molecular weight of 208.22 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)oxane is sourced from PubChem (CID 155106226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).