1,1,1-trifluorotridecan-3-one

C13H23F3O — CID 14914275

IUPAC1,1,1-trifluorotridecan-3-one
SMILESCCCCCCCCCCC(=O)CC(F)(F)F
InChIInChI=1S/C13H23F3O/c1-2-3-4-5-6-7-8-9-10-12(17)11-13(14,15)16/h2-11H2,1H3
InChIKeyLRDWCLVHAOPNOF-UHFFFAOYSA-N
MW252.32 g/mol
LogP5.04
Rot. Bonds10

About 1,1,1-trifluorotridecan-3-one

1,1,1-trifluorotridecan-3-one (PubChem CID 14914275) has the molecular formula C13H23F3O and a molecular weight of 252.32 g/mol. Its IUPAC name is 1,1,1-trifluorotridecan-3-one.

Molecular Properties

Compound Name1,1,1-trifluorotridecan-3-one
PubChem CID14914275
Molecular FormulaC13H23F3O
Molecular Weight252.32 g/mol
Exact Mass252.17
IUPAC Name1,1,1-trifluorotridecan-3-one
SMILESCCCCCCCCCCC(=O)CC(F)(F)F
InChIInChI=1S/C13H23F3O/c1-2-3-4-5-6-7-8-9-10-12(17)11-13(14,15)16/h2-11H2,1H3
InChIKeyLRDWCLVHAOPNOF-UHFFFAOYSA-N
XLogP5.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.32
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluorotridecan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1-trifluoroundecan-3-one
CID 62620056
1,1,1-trifluorotetradecan-4-one
CID 79954066
2,2-dihydroxyhexacosan-4-one
CID 141351870
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
nonatriacontane-8,29-dione
CID 150237018
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
pentadecane-2,4-dione
CID 529775
dodecan-5-one
CID 29771

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorotridecan-3-one?
The IUPAC name of 1,1,1-trifluorotridecan-3-one (CID 14914275) is 1,1,1-trifluorotridecan-3-one.
What is the SMILES notation for 1,1,1-trifluorotridecan-3-one?
The canonical SMILES for 1,1,1-trifluorotridecan-3-one is CCCCCCCCCCC(=O)CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluorotridecan-3-one?
The InChIKey is LRDWCLVHAOPNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O/c1-2-3-4-5-6-7-8-9-10-12(17)11-13(14,15)16/h2-11H2,1H3.
What are the key properties of 1,1,1-trifluorotridecan-3-one?
1,1,1-trifluorotridecan-3-one has a molecular weight of 252.32 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorotridecan-3-one is sourced from PubChem (CID 14914275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).