1,1,1-trifluorohex-5-en-2-one

C6H7F3O — CID 20543323

IUPAC1,1,1-trifluorohex-5-en-2-one
SMILESC=CCCC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O/c1-2-3-4-5(10)6(7,8)9/h2H,1,3-4H2
InChIKeyLTMYFTXLOMHYKD-UHFFFAOYSA-N
MW152.11 g/mol
LogP2.08
Rot. Bonds3

About 1,1,1-trifluorohex-5-en-2-one

1,1,1-trifluorohex-5-en-2-one (PubChem CID 20543323) has the molecular formula C6H7F3O and a molecular weight of 152.11 g/mol. Its IUPAC name is 1,1,1-trifluorohex-5-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluorohex-5-en-2-one
PubChem CID20543323
Molecular FormulaC6H7F3O
Molecular Weight152.11 g/mol
Exact Mass152.04
IUPAC Name1,1,1-trifluorohex-5-en-2-one
SMILESC=CCCC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O/c1-2-3-4-5(10)6(7,8)9/h2H,1,3-4H2
InChIKeyLTMYFTXLOMHYKD-UHFFFAOYSA-N
XLogP2.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.11
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorohex-5-en-2-one?
The IUPAC name of 1,1,1-trifluorohex-5-en-2-one (CID 20543323) is 1,1,1-trifluorohex-5-en-2-one.
What is the SMILES notation for 1,1,1-trifluorohex-5-en-2-one?
The canonical SMILES for 1,1,1-trifluorohex-5-en-2-one is C=CCCC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorohex-5-en-2-one?
The InChIKey is LTMYFTXLOMHYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O/c1-2-3-4-5(10)6(7,8)9/h2H,1,3-4H2.
What are the key properties of 1,1,1-trifluorohex-5-en-2-one?
1,1,1-trifluorohex-5-en-2-one has a molecular weight of 152.11 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorohex-5-en-2-one is sourced from PubChem (CID 20543323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).