3-(3,4-dimethylanilino)-2-[4-(trifluoromethyl)phenyl]inden-1-one

C24H18F3NO — CID 15990031

IUPAC3-(3,4-dimethylanilino)-2-[4-(trifluoromethyl)phenyl]inden-1-one
SMILESCc1ccc(NC2=C(c3ccc(C(F)(F)F)cc3)C(=O)c3ccccc32)cc1C
InChIInChI=1S/C24H18F3NO/c1-14-7-12-18(13-15(14)2)28-22-19-5-3-4-6-20(19)23(29)21(22)16-8-10-17(11-9-16)24(25,26)27/h3-13,28H,1-2H3
InChIKeyHCHSSUFRUQXYOF-UHFFFAOYSA-N
MW393.41 g/mol
LogP6.50
Rot. Bonds3

About 3-(3,4-dimethylanilino)-2-[4-(trifluoromethyl)phenyl]inden-1-one

3-(3,4-dimethylanilino)-2-[4-(trifluoromethyl)phenyl]inden-1-one (PubChem CID 15990031) has the molecular formula C24H18F3NO and a molecular weight of 393.41 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-2-[4-(trifluoromethyl)phenyl]inden-1-one.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-2-[4-(trifluoromethyl)phenyl]inden-1-one
PubChem CID15990031
Molecular FormulaC24H18F3NO
Molecular Weight393.41 g/mol
Exact Mass393.13
IUPAC Name3-(3,4-dimethylanilino)-2-[4-(trifluoromethyl)phenyl]inden-1-one
SMILESCc1ccc(NC2=C(c3ccc(C(F)(F)F)cc3)C(=O)c3ccccc32)cc1C
InChIInChI=1S/C24H18F3NO/c1-14-7-12-18(13-15(14)2)28-22-19-5-3-4-6-20(19)23(29)21(22)16-8-10-17(11-9-16)24(25,26)27/h3-13,28H,1-2H3
InChIKeyHCHSSUFRUQXYOF-UHFFFAOYSA-N
XLogP6.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-2-[4-(trifluoromethyl)phenyl]inden-1-one?
The IUPAC name of 3-(3,4-dimethylanilino)-2-[4-(trifluoromethyl)phenyl]inden-1-one (CID 15990031) is 3-(3,4-dimethylanilino)-2-[4-(trifluoromethyl)phenyl]inden-1-one.
What is the SMILES notation for 3-(3,4-dimethylanilino)-2-[4-(trifluoromethyl)phenyl]inden-1-one?
The canonical SMILES for 3-(3,4-dimethylanilino)-2-[4-(trifluoromethyl)phenyl]inden-1-one is Cc1ccc(NC2=C(c3ccc(C(F)(F)F)cc3)C(=O)c3ccccc32)cc1C.
What is the InChIKey of 3-(3,4-dimethylanilino)-2-[4-(trifluoromethyl)phenyl]inden-1-one?
The InChIKey is HCHSSUFRUQXYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO/c1-14-7-12-18(13-15(14)2)28-22-19-5-3-4-6-20(19)23(29)21(22)16-8-10-17(11-9-16)24(25,26)27/h3-13,28H,1-2H3.
What are the key properties of 3-(3,4-dimethylanilino)-2-[4-(trifluoromethyl)phenyl]inden-1-one?
3-(3,4-dimethylanilino)-2-[4-(trifluoromethyl)phenyl]inden-1-one has a molecular weight of 393.41 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-2-[4-(trifluoromethyl)phenyl]inden-1-one is sourced from PubChem (CID 15990031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).