(2E)-2-ethylidene-5-(trifluoromethyl)-3H-inden-1-one

C12H9F3O — CID 71021868

IUPAC(2E)-2-ethylidene-5-(trifluoromethyl)-3H-inden-1-one
SMILESC/C=C1\Cc2cc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C12H9F3O/c1-2-7-5-8-6-9(12(13,14)15)3-4-10(8)11(7)16/h2-4,6H,5H2,1H3/b7-2+
InChIKeyVRBQOBUAKKIYCN-FARCUNLSSA-N
MW226.20 g/mol
LogP3.39
Rot. Bonds

About (2E)-2-ethylidene-5-(trifluoromethyl)-3H-inden-1-one

(2E)-2-ethylidene-5-(trifluoromethyl)-3H-inden-1-one (PubChem CID 71021868) has the molecular formula C12H9F3O and a molecular weight of 226.20 g/mol. Its IUPAC name is (2E)-2-ethylidene-5-(trifluoromethyl)-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-ethylidene-5-(trifluoromethyl)-3H-inden-1-one
PubChem CID71021868
Molecular FormulaC12H9F3O
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Name(2E)-2-ethylidene-5-(trifluoromethyl)-3H-inden-1-one
SMILESC/C=C1\Cc2cc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C12H9F3O/c1-2-7-5-8-6-9(12(13,14)15)3-4-10(8)11(7)16/h2-4,6H,5H2,1H3/b7-2+
InChIKeyVRBQOBUAKKIYCN-FARCUNLSSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-ethylidene-5-(trifluoromethyl)-3H-inden-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 (2E)-2-ethylidene-5-(trifluoromethyl)-3H-inden-1-one?
The IUPAC name of (2E)-2-ethylidene-5-(trifluoromethyl)-3H-inden-1-one (CID 71021868) is (2E)-2-ethylidene-5-(trifluoromethyl)-3H-inden-1-one.
What is the SMILES notation for (2E)-2-ethylidene-5-(trifluoromethyl)-3H-inden-1-one?
The canonical SMILES for (2E)-2-ethylidene-5-(trifluoromethyl)-3H-inden-1-one is C/C=C1\Cc2cc(C(F)(F)F)ccc2C1=O.
What is the InChIKey of (2E)-2-ethylidene-5-(trifluoromethyl)-3H-inden-1-one?
The InChIKey is VRBQOBUAKKIYCN-FARCUNLSSA-N. The full InChI is InChI=1S/C12H9F3O/c1-2-7-5-8-6-9(12(13,14)15)3-4-10(8)11(7)16/h2-4,6H,5H2,1H3/b7-2+.
What are the key properties of (2E)-2-ethylidene-5-(trifluoromethyl)-3H-inden-1-one?
(2E)-2-ethylidene-5-(trifluoromethyl)-3H-inden-1-one has a molecular weight of 226.20 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethylidene-5-(trifluoromethyl)-3H-inden-1-one is sourced from PubChem (CID 71021868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).