5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one

C21H19Cl2F3O — CID 144677630

About 5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one

5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one (PubChem CID 144677630) has the molecular formula C21H19Cl2F3O and a molecular weight of 415.28 g/mol. Its IUPAC name is 5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one.

Molecular Properties

• Compound Name: 5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one
• PubChem CID: 144677630
• Molecular Formula: C21H19Cl2F3O
• Molecular Weight: 415.28 g/mol
• Exact Mass: 414.08
• IUPAC Name: 5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one
• SMILES: CC(=O)CCCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
• InChI: InChI=1S/C21H19Cl2F3O/c1-14(27)3-2-4-15-5-7-16(8-6-15)9-10-20(21(24,25)26)17-11-18(22)13-19(23)12-17/h5-13,20H,2-4H2,1H3/b10-9+
• InChIKey: AVMRMPCIEGQSRY-MDZDMXLPSA-N
• XLogP: 7.26
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.28
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one?

The IUPAC name of 5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one (CID 144677630) is 5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one.

What is the SMILES notation for 5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one?

The canonical SMILES for 5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one is CC(=O)CCCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1.

What is the InChIKey of 5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one?

The InChIKey is AVMRMPCIEGQSRY-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H19Cl2F3O/c1-14(27)3-2-4-15-5-7-16(8-6-15)9-10-20(21(24,25)26)17-11-18(22)13-19(23)12-17/h5-13,20H,2-4H2,1H3/b10-9+.

What are the key properties of 5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one?

5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one has a molecular weight of 415.28 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one is sourced from PubChem (CID 144677630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).