1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one

C20H10BrCl2F3O — CID 86646186

IUPAC1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
SMILESO=C(C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(Br)c2ccccc12
InChIInChI=1S/C20H10BrCl2F3O/c21-18-6-5-16(14-3-1-2-4-15(14)18)19(27)10-17(20(24,25)26)11-7-12(22)9-13(23)8-11/h1-10H
InChIKeyYYSXEVRHMFYCFI-UHFFFAOYSA-N
MW474.10 g/mol
LogP7.74
Rot. Bonds3

About 1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one

1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one (PubChem CID 86646186) has the molecular formula C20H10BrCl2F3O and a molecular weight of 474.10 g/mol. Its IUPAC name is 1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
PubChem CID86646186
Molecular FormulaC20H10BrCl2F3O
Molecular Weight474.10 g/mol
Exact Mass471.92
IUPAC Name1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
SMILESO=C(C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(Br)c2ccccc12
InChIInChI=1S/C20H10BrCl2F3O/c21-18-6-5-16(14-3-1-2-4-15(14)18)19(27)10-17(20(24,25)26)11-7-12(22)9-13(23)8-11/h1-10H
InChIKeyYYSXEVRHMFYCFI-UHFFFAOYSA-N
XLogP7.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.10
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
The IUPAC name of 1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one (CID 86646186) is 1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one.
What is the SMILES notation for 1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
The canonical SMILES for 1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one is O=C(C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(Br)c2ccccc12.
What is the InChIKey of 1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
The InChIKey is YYSXEVRHMFYCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10BrCl2F3O/c21-18-6-5-16(14-3-1-2-4-15(14)18)19(27)10-17(20(24,25)26)11-7-12(22)9-13(23)8-11/h1-10H.
What are the key properties of 1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one has a molecular weight of 474.10 g/mol, XLogP of 7.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one is sourced from PubChem (CID 86646186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).