(2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one

C9H11F3O — CID 51357228

IUPAC(2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one
SMILESCCC/C=C/C(=O)/C=C/C(F)(F)F
InChIInChI=1S/C9H11F3O/c1-2-3-4-5-8(13)6-7-9(10,11)12/h4-7H,2-3H2,1H3/b5-4+,7-6+
InChIKeyQTSAUGBLXBYUEC-YTXTXJHMSA-N
MW192.18 g/mol
LogP3.03
Rot. Bonds4

About (2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one

(2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one (PubChem CID 51357228) has the molecular formula C9H11F3O and a molecular weight of 192.18 g/mol. Its IUPAC name is (2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one.

Molecular Properties

Compound Name(2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one
PubChem CID51357228
Molecular FormulaC9H11F3O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Name(2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one
SMILESCCC/C=C/C(=O)/C=C/C(F)(F)F
InChIInChI=1S/C9H11F3O/c1-2-3-4-5-8(13)6-7-9(10,11)12/h4-7H,2-3H2,1H3/b5-4+,7-6+
InChIKeyQTSAUGBLXBYUEC-YTXTXJHMSA-N
XLogP3.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 53.03
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 (2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one?
The IUPAC name of (2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one (CID 51357228) is (2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one.
What is the SMILES notation for (2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one?
The canonical SMILES for (2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one is CCC/C=C/C(=O)/C=C/C(F)(F)F.
What is the InChIKey of (2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one?
The InChIKey is QTSAUGBLXBYUEC-YTXTXJHMSA-N. The full InChI is InChI=1S/C9H11F3O/c1-2-3-4-5-8(13)6-7-9(10,11)12/h4-7H,2-3H2,1H3/b5-4+,7-6+.
What are the key properties of (2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one?
(2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one has a molecular weight of 192.18 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one is sourced from PubChem (CID 51357228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).