1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylbut-3-en-2-one

C8H8F6O2 — CID 166763482

IUPAC1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6O2/c1-4(2)5(15)3-16-6(7(9,10)11)8(12,13)14/h6H,1,3H2,2H3
InChIKeyOMIQETKJOJKJBF-UHFFFAOYSA-N
MW250.14 g/mol
LogP2.64
Rot. Bonds4

About 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylbut-3-en-2-one

1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylbut-3-en-2-one (PubChem CID 166763482) has the molecular formula C8H8F6O2 and a molecular weight of 250.14 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylbut-3-en-2-one
PubChem CID166763482
Molecular FormulaC8H8F6O2
Molecular Weight250.14 g/mol
Exact Mass250.04
IUPAC Name1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6O2/c1-4(2)5(15)3-16-6(7(9,10)11)8(12,13)14/h6H,1,3H2,2H3
InChIKeyOMIQETKJOJKJBF-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylbut-3-en-2-one with MolForge

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Related Compounds

CID 59592159
CID 59592159
1-Butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;1,1,1,2-tetrafluoroethane
CID 91359357
3-Methyl-1-(2,2,4,4-tetrafluorooxetan-3-yl)oxybut-3-en-2-one
CID 118482929
2-Methyl-4-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one
CID 118482941
4-(2,2-Difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one
CID 118482948
3-Methyl-1-[2-(trifluoromethyl)oxetan-3-yl]oxybut-3-en-2-one
CID 118482949
3-Methyl-1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one
CID 118482957
3-Methyl-1-(2,2,4-trifluorooxetan-3-yl)oxybut-3-en-2-one
CID 118482974
1-(2,2-Difluorooxetan-3-yl)oxy-3-methylbut-3-en-2-one
CID 118482978
2-Methyl-4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one
CID 118482988
2-Methyl-4-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one
CID 118482998
2-Methyl-4-(2,2,4-trifluorooxetan-3-yl)oxypent-1-en-3-one
CID 118483003

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylbut-3-en-2-one?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylbut-3-en-2-one (CID 166763482) is 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylbut-3-en-2-one is C=C(C)C(=O)COC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylbut-3-en-2-one?
The InChIKey is OMIQETKJOJKJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6O2/c1-4(2)5(15)3-16-6(7(9,10)11)8(12,13)14/h6H,1,3H2,2H3.
What are the key properties of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylbut-3-en-2-one?
1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylbut-3-en-2-one has a molecular weight of 250.14 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylbut-3-en-2-one is sourced from PubChem (CID 166763482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).