1,1,1-trifluoroicos-11-en-2-one

C20H35F3O — CID 53437868

IUPAC1,1,1-trifluoroicos-11-en-2-one
SMILESCCCCCCCCC=CCCCCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C20H35F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)20(21,22)23/h9-10H,2-8,11-18H2,1H3
InChIKeyUWGWDWAUAHMRHB-UHFFFAOYSA-N
MW348.49 g/mol
LogP7.55
Rot. Bonds16

About 1,1,1-trifluoroicos-11-en-2-one

1,1,1-trifluoroicos-11-en-2-one (PubChem CID 53437868) has the molecular formula C20H35F3O and a molecular weight of 348.49 g/mol. Its IUPAC name is 1,1,1-trifluoroicos-11-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoroicos-11-en-2-one
PubChem CID53437868
Molecular FormulaC20H35F3O
Molecular Weight348.49 g/mol
Exact Mass348.26
IUPAC Name1,1,1-trifluoroicos-11-en-2-one
SMILESCCCCCCCCC=CCCCCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C20H35F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)20(21,22)23/h9-10H,2-8,11-18H2,1H3
InChIKeyUWGWDWAUAHMRHB-UHFFFAOYSA-N
XLogP7.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoroicos-11-en-2-one?
The IUPAC name of 1,1,1-trifluoroicos-11-en-2-one (CID 53437868) is 1,1,1-trifluoroicos-11-en-2-one.
What is the SMILES notation for 1,1,1-trifluoroicos-11-en-2-one?
The canonical SMILES for 1,1,1-trifluoroicos-11-en-2-one is CCCCCCCCC=CCCCCCCCCC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoroicos-11-en-2-one?
The InChIKey is UWGWDWAUAHMRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)20(21,22)23/h9-10H,2-8,11-18H2,1H3.
What are the key properties of 1,1,1-trifluoroicos-11-en-2-one?
1,1,1-trifluoroicos-11-en-2-one has a molecular weight of 348.49 g/mol, XLogP of 7.55, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoroicos-11-en-2-one is sourced from PubChem (CID 53437868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).