(E)-1,1,1-trifluorooct-2-en-4-one

C8H11F3O — CID 135015889

IUPAC(E)-1,1,1-trifluorooct-2-en-4-one
SMILESCCCCC(=O)/C=C/C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-2-3-4-7(12)5-6-8(9,10)11/h5-6H,2-4H2,1H3/b6-5+
InChIKeyOWEMGDXSQJZJNX-AATRIKPKSA-N
MW180.17 g/mol
LogP2.86
Rot. Bonds4

About (E)-1,1,1-trifluorooct-2-en-4-one

(E)-1,1,1-trifluorooct-2-en-4-one (PubChem CID 135015889) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is (E)-1,1,1-trifluorooct-2-en-4-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluorooct-2-en-4-one
PubChem CID135015889
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name(E)-1,1,1-trifluorooct-2-en-4-one
SMILESCCCCC(=O)/C=C/C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-2-3-4-7(12)5-6-8(9,10)11/h5-6H,2-4H2,1H3/b6-5+
InChIKeyOWEMGDXSQJZJNX-AATRIKPKSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.86
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 (E)-1,1,1-trifluorooct-2-en-4-one?
The IUPAC name of (E)-1,1,1-trifluorooct-2-en-4-one (CID 135015889) is (E)-1,1,1-trifluorooct-2-en-4-one.
What is the SMILES notation for (E)-1,1,1-trifluorooct-2-en-4-one?
The canonical SMILES for (E)-1,1,1-trifluorooct-2-en-4-one is CCCCC(=O)/C=C/C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluorooct-2-en-4-one?
The InChIKey is OWEMGDXSQJZJNX-AATRIKPKSA-N. The full InChI is InChI=1S/C8H11F3O/c1-2-3-4-7(12)5-6-8(9,10)11/h5-6H,2-4H2,1H3/b6-5+.
What are the key properties of (E)-1,1,1-trifluorooct-2-en-4-one?
(E)-1,1,1-trifluorooct-2-en-4-one has a molecular weight of 180.17 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluorooct-2-en-4-one is sourced from PubChem (CID 135015889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).