5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-one

C13H13F3O2 — CID 11708681

IUPAC5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(OCCCC(F)(F)F)ccc21
InChIInChI=1S/C13H13F3O2/c14-13(15,16)6-1-7-18-10-3-4-11-9(8-10)2-5-12(11)17/h3-4,8H,1-2,5-7H2
InChIKeyNXDUCJHCTJGKBR-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.54
Rot. Bonds4

About 5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-one

5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-one (PubChem CID 11708681) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is 5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-one
PubChem CID11708681
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(OCCCC(F)(F)F)ccc21
InChIInChI=1S/C13H13F3O2/c14-13(15,16)6-1-7-18-10-3-4-11-9(8-10)2-5-12(11)17/h3-4,8H,1-2,5-7H2
InChIKeyNXDUCJHCTJGKBR-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-one?
The IUPAC name of 5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-one (CID 11708681) is 5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-one?
The canonical SMILES for 5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-one is O=C1CCc2cc(OCCCC(F)(F)F)ccc21.
What is the InChIKey of 5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-one?
The InChIKey is NXDUCJHCTJGKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2/c14-13(15,16)6-1-7-18-10-3-4-11-9(8-10)2-5-12(11)17/h3-4,8H,1-2,5-7H2.
What are the key properties of 5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-one?
5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-one has a molecular weight of 258.24 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-one is sourced from PubChem (CID 11708681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).