1,1,1-trifluoronon-2-en-4-one

C9H13F3O — CID 173295293

IUPAC1,1,1-trifluoronon-2-en-4-one
SMILESCCCCCC(=O)C=CC(F)(F)F
InChIInChI=1S/C9H13F3O/c1-2-3-4-5-8(13)6-7-9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyVCUGZLNBJJIVNL-UHFFFAOYSA-N
MW194.20 g/mol
LogP3.25
Rot. Bonds5

About 1,1,1-trifluoronon-2-en-4-one

1,1,1-trifluoronon-2-en-4-one (PubChem CID 173295293) has the molecular formula C9H13F3O and a molecular weight of 194.20 g/mol. Its IUPAC name is 1,1,1-trifluoronon-2-en-4-one.

Molecular Properties

Compound Name1,1,1-trifluoronon-2-en-4-one
PubChem CID173295293
Molecular FormulaC9H13F3O
Molecular Weight194.20 g/mol
Exact Mass194.09
IUPAC Name1,1,1-trifluoronon-2-en-4-one
SMILESCCCCCC(=O)C=CC(F)(F)F
InChIInChI=1S/C9H13F3O/c1-2-3-4-5-8(13)6-7-9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyVCUGZLNBJJIVNL-UHFFFAOYSA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
(E)-1-bromooct-1-en-3-one
CID 11790338
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106
(E)-tridec-3-ene-2,5-dione
CID 12564114
(E)-1-bromonon-1-en-3-one
CID 10987757
(E)-1-chloronon-1-en-3-one
CID 12585287
(7E,9E)-tetradeca-7,9-dien-6-one
CID 102586643
nonadec-1-en-3-one
CID 3326465
tritriacont-1-en-3-one
CID 153436316
(E)-1-hydroxynonadec-2-en-4-one
CID 6366716

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoronon-2-en-4-one?
The IUPAC name of 1,1,1-trifluoronon-2-en-4-one (CID 173295293) is 1,1,1-trifluoronon-2-en-4-one.
What is the SMILES notation for 1,1,1-trifluoronon-2-en-4-one?
The canonical SMILES for 1,1,1-trifluoronon-2-en-4-one is CCCCCC(=O)C=CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoronon-2-en-4-one?
The InChIKey is VCUGZLNBJJIVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O/c1-2-3-4-5-8(13)6-7-9(10,11)12/h6-7H,2-5H2,1H3.
What are the key properties of 1,1,1-trifluoronon-2-en-4-one?
1,1,1-trifluoronon-2-en-4-one has a molecular weight of 194.20 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoronon-2-en-4-one is sourced from PubChem (CID 173295293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).