2-[[2,2-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-3H-chromen-7-yl]peroxy]-N,N-dimethylethanamine

C23H26F3NO3 — CID 88799490

IUPAC2-[[2,2-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-3H-chromen-7-yl]peroxy]-N,N-dimethylethanamine
SMILESCN(C)CCOOc1ccc2c(c1)OC(C)(C)CC2=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3NO3/c1-22(2)15-17(12-16-6-5-7-18(13-16)23(24,25)26)20-9-8-19(14-21(20)29-22)30-28-11-10-27(3)4/h5-9,12-14H,10-11,15H2,1-4H3
InChIKeyFDOFKKNUHHVPNL-UHFFFAOYSA-N
MW421.46 g/mol
LogP5.68
Rot. Bonds6

About 2-[[2,2-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-3H-chromen-7-yl]peroxy]-N,N-dimethylethanamine

2-[[2,2-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-3H-chromen-7-yl]peroxy]-N,N-dimethylethanamine (PubChem CID 88799490) has the molecular formula C23H26F3NO3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[[2,2-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-3H-chromen-7-yl]peroxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[2,2-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-3H-chromen-7-yl]peroxy]-N,N-dimethylethanamine
PubChem CID88799490
Molecular FormulaC23H26F3NO3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name2-[[2,2-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-3H-chromen-7-yl]peroxy]-N,N-dimethylethanamine
SMILESCN(C)CCOOc1ccc2c(c1)OC(C)(C)CC2=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3NO3/c1-22(2)15-17(12-16-6-5-7-18(13-16)23(24,25)26)20-9-8-19(14-21(20)29-22)30-28-11-10-27(3)4/h5-9,12-14H,10-11,15H2,1-4H3
InChIKeyFDOFKKNUHHVPNL-UHFFFAOYSA-N
XLogP5.68
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-3H-chromen-7-yl]peroxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[2,2-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-3H-chromen-7-yl]peroxy]-N,N-dimethylethanamine (CID 88799490) is 2-[[2,2-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-3H-chromen-7-yl]peroxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[2,2-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-3H-chromen-7-yl]peroxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[2,2-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-3H-chromen-7-yl]peroxy]-N,N-dimethylethanamine is CN(C)CCOOc1ccc2c(c1)OC(C)(C)CC2=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[2,2-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-3H-chromen-7-yl]peroxy]-N,N-dimethylethanamine?
The InChIKey is FDOFKKNUHHVPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO3/c1-22(2)15-17(12-16-6-5-7-18(13-16)23(24,25)26)20-9-8-19(14-21(20)29-22)30-28-11-10-27(3)4/h5-9,12-14H,10-11,15H2,1-4H3.
What are the key properties of 2-[[2,2-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-3H-chromen-7-yl]peroxy]-N,N-dimethylethanamine?
2-[[2,2-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-3H-chromen-7-yl]peroxy]-N,N-dimethylethanamine has a molecular weight of 421.46 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-3H-chromen-7-yl]peroxy]-N,N-dimethylethanamine is sourced from PubChem (CID 88799490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).