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

C20H16Cl3F3O — CID 146863713

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

4-[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]butan-2-one (PubChem CID 146863713) has the molecular formula C20H16Cl3F3O and a molecular weight of 435.70 g/mol. Its IUPAC name is 4-[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]butan-2-one.

Molecular Properties

• Compound Name: 4-[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]butan-2-one
• PubChem CID: 146863713
• Molecular Formula: C20H16Cl3F3O
• Molecular Weight: 435.70 g/mol
• Exact Mass: 434.02
• IUPAC Name: 4-[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]butan-2-one
• SMILES: CC(=O)CCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Cl
• InChI: InChI=1S/C20H16Cl3F3O/c1-12(27)2-5-14-6-3-13(8-19(14)23)4-7-18(20(24,25)26)15-9-16(21)11-17(22)10-15/h3-4,6-11,18H,2,5H2,1H3/b7-4+
• InChIKey: SLIQWJJRZSGVQS-QPJJXVBHSA-N
• XLogP: 7.53
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.70
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of 4-[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]butan-2-one (CID 146863713) is 4-[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]butan-2-one.

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

The canonical SMILES for 4-[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]butan-2-one is CC(=O)CCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Cl.

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

The InChIKey is SLIQWJJRZSGVQS-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H16Cl3F3O/c1-12(27)2-5-14-6-3-13(8-19(14)23)4-7-18(20(24,25)26)15-9-16(21)11-17(22)10-15/h3-4,6-11,18H,2,5H2,1H3/b7-4+.

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

4-[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]butan-2-one has a molecular weight of 435.70 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]butan-2-one is sourced from PubChem (CID 146863713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).