(7,7-dimethyl-10-oxo-5,6,8,9-tetrahydrobenzo[8]annulen-5-yl) 2,2,2-trifluoroacetate

C16H17F3O3 — CID 583078

IUPAC(7,7-dimethyl-10-oxo-5,6,8,9-tetrahydrobenzo[8]annulen-5-yl) 2,2,2-trifluoroacetate
SMILESCC1(C)CCC(=O)c2ccccc2C(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C16H17F3O3/c1-15(2)8-7-12(20)10-5-3-4-6-11(10)13(9-15)22-14(21)16(17,18)19/h3-6,13H,7-9H2,1-2H3
InChIKeyVBRSVWXPHYYCAM-UHFFFAOYSA-N
MW314.30 g/mol
LogP4.23
Rot. Bonds1

About (7,7-dimethyl-10-oxo-5,6,8,9-tetrahydrobenzo[8]annulen-5-yl) 2,2,2-trifluoroacetate

(7,7-dimethyl-10-oxo-5,6,8,9-tetrahydrobenzo[8]annulen-5-yl) 2,2,2-trifluoroacetate (PubChem CID 583078) has the molecular formula C16H17F3O3 and a molecular weight of 314.30 g/mol. Its IUPAC name is (7,7-dimethyl-10-oxo-5,6,8,9-tetrahydrobenzo[8]annulen-5-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(7,7-dimethyl-10-oxo-5,6,8,9-tetrahydrobenzo[8]annulen-5-yl) 2,2,2-trifluoroacetate
PubChem CID583078
Molecular FormulaC16H17F3O3
Molecular Weight314.30 g/mol
Exact Mass314.11
IUPAC Name(7,7-dimethyl-10-oxo-5,6,8,9-tetrahydrobenzo[8]annulen-5-yl) 2,2,2-trifluoroacetate
SMILESCC1(C)CCC(=O)c2ccccc2C(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C16H17F3O3/c1-15(2)8-7-12(20)10-5-3-4-6-11(10)13(9-15)22-14(21)16(17,18)19/h3-6,13H,7-9H2,1-2H3
InChIKeyVBRSVWXPHYYCAM-UHFFFAOYSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7,7-dimethyl-10-oxo-5,6,8,9-tetrahydrobenzo[8]annulen-5-yl) 2,2,2-trifluoroacetate 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 (7,7-dimethyl-10-oxo-5,6,8,9-tetrahydrobenzo[8]annulen-5-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (7,7-dimethyl-10-oxo-5,6,8,9-tetrahydrobenzo[8]annulen-5-yl) 2,2,2-trifluoroacetate (CID 583078) is (7,7-dimethyl-10-oxo-5,6,8,9-tetrahydrobenzo[8]annulen-5-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (7,7-dimethyl-10-oxo-5,6,8,9-tetrahydrobenzo[8]annulen-5-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (7,7-dimethyl-10-oxo-5,6,8,9-tetrahydrobenzo[8]annulen-5-yl) 2,2,2-trifluoroacetate is CC1(C)CCC(=O)c2ccccc2C(OC(=O)C(F)(F)F)C1.
What is the InChIKey of (7,7-dimethyl-10-oxo-5,6,8,9-tetrahydrobenzo[8]annulen-5-yl) 2,2,2-trifluoroacetate?
The InChIKey is VBRSVWXPHYYCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O3/c1-15(2)8-7-12(20)10-5-3-4-6-11(10)13(9-15)22-14(21)16(17,18)19/h3-6,13H,7-9H2,1-2H3.
What are the key properties of (7,7-dimethyl-10-oxo-5,6,8,9-tetrahydrobenzo[8]annulen-5-yl) 2,2,2-trifluoroacetate?
(7,7-dimethyl-10-oxo-5,6,8,9-tetrahydrobenzo[8]annulen-5-yl) 2,2,2-trifluoroacetate has a molecular weight of 314.30 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-10-oxo-5,6,8,9-tetrahydrobenzo[8]annulen-5-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 583078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).