1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one

C6H7F3O2 — CID 71436110

IUPAC1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one
SMILESCOC=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
InChIKeyREPIATDPIVVCNB-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.67
Rot. Bonds2

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

1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one (PubChem CID 71436110) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one
PubChem CID71436110
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one
SMILESCOC=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
InChIKeyREPIATDPIVVCNB-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one (CID 71436110) is 1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one is COC=C(C)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one?
The InChIKey is REPIATDPIVVCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-4(3-11-2)5(10)6(7,8)9/h3H,1-2H3.
What are the key properties of 1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one?
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 1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one is sourced from PubChem (CID 71436110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).