5,5,5-trifluoro-1-methoxypent-3-en-2-one

C6H7F3O2 — CID 123616827

IUPAC5,5,5-trifluoro-1-methoxypent-3-en-2-one
SMILESCOCC(=O)C=CC(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-11-4-5(10)2-3-6(7,8)9/h2-3H,4H2,1H3
InChIKeyCNZBBQUGWRLCBS-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.32
Rot. Bonds3

About 5,5,5-trifluoro-1-methoxypent-3-en-2-one

5,5,5-trifluoro-1-methoxypent-3-en-2-one (PubChem CID 123616827) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-methoxypent-3-en-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-methoxypent-3-en-2-one
PubChem CID123616827
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name5,5,5-trifluoro-1-methoxypent-3-en-2-one
SMILESCOCC(=O)C=CC(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-11-4-5(10)2-3-6(7,8)9/h2-3H,4H2,1H3
InChIKeyCNZBBQUGWRLCBS-UHFFFAOYSA-N
XLogP1.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-methoxypent-3-en-2-one?
The IUPAC name of 5,5,5-trifluoro-1-methoxypent-3-en-2-one (CID 123616827) is 5,5,5-trifluoro-1-methoxypent-3-en-2-one.
What is the SMILES notation for 5,5,5-trifluoro-1-methoxypent-3-en-2-one?
The canonical SMILES for 5,5,5-trifluoro-1-methoxypent-3-en-2-one is COCC(=O)C=CC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-1-methoxypent-3-en-2-one?
The InChIKey is CNZBBQUGWRLCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-11-4-5(10)2-3-6(7,8)9/h2-3H,4H2,1H3.
What are the key properties of 5,5,5-trifluoro-1-methoxypent-3-en-2-one?
5,5,5-trifluoro-1-methoxypent-3-en-2-one has a molecular weight of 168.11 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-methoxypent-3-en-2-one is sourced from PubChem (CID 123616827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).