6,6,6-trifluorohex-1-en-3-one

C6H7F3O — CID 71387447

IUPAC6,6,6-trifluorohex-1-en-3-one
SMILESC=CC(=O)CCC(F)(F)F
InChIInChI=1S/C6H7F3O/c1-2-5(10)3-4-6(7,8)9/h2H,1,3-4H2
InChIKeyFTNFVCZSUPFKMK-UHFFFAOYSA-N
MW152.11 g/mol
LogP2.08
Rot. Bonds3

About 6,6,6-trifluorohex-1-en-3-one

6,6,6-trifluorohex-1-en-3-one (PubChem CID 71387447) has the molecular formula C6H7F3O and a molecular weight of 152.11 g/mol. Its IUPAC name is 6,6,6-trifluorohex-1-en-3-one.

Molecular Properties

Compound Name6,6,6-trifluorohex-1-en-3-one
PubChem CID71387447
Molecular FormulaC6H7F3O
Molecular Weight152.11 g/mol
Exact Mass152.04
IUPAC Name6,6,6-trifluorohex-1-en-3-one
SMILESC=CC(=O)CCC(F)(F)F
InChIInChI=1S/C6H7F3O/c1-2-5(10)3-4-6(7,8)9/h2H,1,3-4H2
InChIKeyFTNFVCZSUPFKMK-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluorohex-1-en-3-one?
The IUPAC name of 6,6,6-trifluorohex-1-en-3-one (CID 71387447) is 6,6,6-trifluorohex-1-en-3-one.
What is the SMILES notation for 6,6,6-trifluorohex-1-en-3-one?
The canonical SMILES for 6,6,6-trifluorohex-1-en-3-one is C=CC(=O)CCC(F)(F)F.
What is the InChIKey of 6,6,6-trifluorohex-1-en-3-one?
The InChIKey is FTNFVCZSUPFKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O/c1-2-5(10)3-4-6(7,8)9/h2H,1,3-4H2.
What are the key properties of 6,6,6-trifluorohex-1-en-3-one?
6,6,6-trifluorohex-1-en-3-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 6,6,6-trifluorohex-1-en-3-one is sourced from PubChem (CID 71387447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).