(E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one

C6H7F3O2 — CID 15470657

IUPAC(E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one
SMILESCO/C=C(\C)C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-4(3-11-2)5(10)6(7,8)9/h3H,1-2H3/b4-3+
InChIKeyREPIATDPIVVCNB-ONEGZZNKSA-N
MW168.11 g/mol
LogP1.67
Rot. Bonds2

About (E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one

(E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one (PubChem CID 15470657) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one
PubChem CID15470657
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name(E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one
SMILESCO/C=C(\C)C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-4(3-11-2)5(10)6(7,8)9/h3H,1-2H3/b4-3+
InChIKeyREPIATDPIVVCNB-ONEGZZNKSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.67
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

ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 74965881
silyl 3-methoxy-2-methylprop-2-enoate
CID 123873390
methanidylidyneazanium;3-methoxy-2-methylprop-2-enoic acid
CID 87773746
3-methoxy-2-methylprop-2-enoic acid;2-methylprop-2-enoic acid
CID 160866094
(E)-3,3,3-trifluoro-1,2-dimethoxyprop-1-ene
CID 130311890
1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 15366138
(E)-2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoic acid
CID 88636175
methyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate
CID 89069178
(E)-1-methoxy-2-(trifluoromethyl)but-1-ene
CID 135181225
1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one
CID 163474865
[4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroacetyl)but-1-enyl] 2-methylpropanoate
CID 150888506
(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one
CID 11665576

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one (CID 15470657) is (E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one is CO/C=C(\C)C(=O)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one?
The InChIKey is REPIATDPIVVCNB-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-4(3-11-2)5(10)6(7,8)9/h3H,1-2H3/b4-3+.
What are the key properties of (E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one?
(E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one has a molecular weight of 168.11 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one is sourced from PubChem (CID 15470657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).