2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione

C20H16ClF3O3 — CID 4130544

IUPAC2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C(=O)C1
InChIInChI=1S/C20H16ClF3O3/c1-19(2)9-16(25)14(17(26)10-19)8-12-4-6-18(27-12)13-7-11(20(22,23)24)3-5-15(13)21/h3-8H,9-10H2,1-2H3
InChIKeyACDGSVRYBAJMES-UHFFFAOYSA-N
MW396.79 g/mol
LogP5.96
Rot. Bonds2

About 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 4130544) has the molecular formula C20H16ClF3O3 and a molecular weight of 396.79 g/mol. Its IUPAC name is 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID4130544
Molecular FormulaC20H16ClF3O3
Molecular Weight396.79 g/mol
Exact Mass396.07
IUPAC Name2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C(=O)C1
InChIInChI=1S/C20H16ClF3O3/c1-19(2)9-16(25)14(17(26)10-19)8-12-4-6-18(27-12)13-7-11(20(22,23)24)3-5-15(13)21/h3-8H,9-10H2,1-2H3
InChIKeyACDGSVRYBAJMES-UHFFFAOYSA-N
XLogP5.96
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.79
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 4130544) is 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C(=O)C1.
What is the InChIKey of 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is ACDGSVRYBAJMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3O3/c1-19(2)9-16(25)14(17(26)10-19)8-12-4-6-18(27-12)13-7-11(20(22,23)24)3-5-15(13)21/h3-8H,9-10H2,1-2H3.
What are the key properties of 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 396.79 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 4130544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).