1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one

C8H11F3O2 — CID 86181399

IUPAC1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one
SMILESCC(C)(C)OC=CC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-7(2,3)13-5-4-6(12)8(9,10)11/h4-5H,1-3H3
InChIKeyDNDJFTQZFVWDIZ-UHFFFAOYSA-N
MW196.17 g/mol
LogP2.45
Rot. Bonds2

About 1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one

1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one (PubChem CID 86181399) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one
PubChem CID86181399
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one
SMILESCC(C)(C)OC=CC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-7(2,3)13-5-4-6(12)8(9,10)11/h4-5H,1-3H3
InChIKeyDNDJFTQZFVWDIZ-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one
CID 5709222
4-Ethoxy-1,1,1-trifluoro-3-buten-2-one
CID 2780395
(3E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one
CID 5709626
(3E)-4-ethoxy-1,1-difluorobut-3-en-2-one
CID 15892723
(Z)-4-Ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 13418448
(1E)-1-ethoxy-4,4-difluoropent-1-en-3-one
CID 22473527
Butoxyvinyl trifluoromethyl ketone
CID 2782641
1,1,1-Trifluoro-4-methoxy-3-butene-2-one
CID 17804658
1,1,1-Trifluoro-4-methoxy-3-buten-2-one
CID 53727336
(E)-4-ethoxy-1-fluorobut-3-en-2-one
CID 88882778
(E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one
CID 11391038
(Z)-1,1,1-trifluoro-4-methoxybut-3-en-2-one
CID 21860859

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one (CID 86181399) is 1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one is CC(C)(C)OC=CC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one?
The InChIKey is DNDJFTQZFVWDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-7(2,3)13-5-4-6(12)8(9,10)11/h4-5H,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one?
1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one has a molecular weight of 196.17 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one is sourced from PubChem (CID 86181399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).