1,1,1-trifluorotridec-12-en-2-one

C13H21F3O — CID 11322666

IUPAC1,1,1-trifluorotridec-12-en-2-one
SMILESC=CCCCCCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C13H21F3O/c1-2-3-4-5-6-7-8-9-10-11-12(17)13(14,15)16/h2H,1,3-11H2
InChIKeyNZYLZFSXOJPCFX-UHFFFAOYSA-N
MW250.30 g/mol
LogP4.81
Rot. Bonds10

About 1,1,1-trifluorotridec-12-en-2-one

1,1,1-trifluorotridec-12-en-2-one (PubChem CID 11322666) has the molecular formula C13H21F3O and a molecular weight of 250.30 g/mol. Its IUPAC name is 1,1,1-trifluorotridec-12-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluorotridec-12-en-2-one
PubChem CID11322666
Molecular FormulaC13H21F3O
Molecular Weight250.30 g/mol
Exact Mass250.15
IUPAC Name1,1,1-trifluorotridec-12-en-2-one
SMILESC=CCCCCCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C13H21F3O/c1-2-3-4-5-6-7-8-9-10-11-12(17)13(14,15)16/h2H,1,3-11H2
InChIKeyNZYLZFSXOJPCFX-UHFFFAOYSA-N
XLogP4.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 54.81
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-trifluorotridec-12-en-2-one?
The IUPAC name of 1,1,1-trifluorotridec-12-en-2-one (CID 11322666) is 1,1,1-trifluorotridec-12-en-2-one.
What is the SMILES notation for 1,1,1-trifluorotridec-12-en-2-one?
The canonical SMILES for 1,1,1-trifluorotridec-12-en-2-one is C=CCCCCCCCCCC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorotridec-12-en-2-one?
The InChIKey is NZYLZFSXOJPCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O/c1-2-3-4-5-6-7-8-9-10-11-12(17)13(14,15)16/h2H,1,3-11H2.
What are the key properties of 1,1,1-trifluorotridec-12-en-2-one?
1,1,1-trifluorotridec-12-en-2-one has a molecular weight of 250.30 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorotridec-12-en-2-one is sourced from PubChem (CID 11322666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).