(3R)-1-[4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-7,7,7-trifluoro-3-methylheptane-1,5-dione

C25H18ClF11O2 — CID 159857546

About (3R)-1-[4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-7,7,7-trifluoro-3-methylheptane-1,5-dione

(3R)-1-[4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-7,7,7-trifluoro-3-methylheptane-1,5-dione (PubChem CID 159857546) has the molecular formula C25H18ClF11O2 and a molecular weight of 594.85 g/mol. Its IUPAC name is (3R)-1-[4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-7,7,7-trifluoro-3-methylheptane-1,5-dione.

Molecular Properties

• Compound Name: (3R)-1-[4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-7,7,7-trifluoro-3-methylheptane-1,5-dione
• PubChem CID: 159857546
• Molecular Formula: C25H18ClF11O2
• Molecular Weight: 594.85 g/mol
• Exact Mass: 594.08
• IUPAC Name: (3R)-1-[4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-7,7,7-trifluoro-3-methylheptane-1,5-dione
• SMILES: C[C@H](CC(=O)CC(F)(F)F)CC(=O)c1ccc(/C(F)=C/C(c2ccc(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C25H18ClF11O2/c1-12(6-15(38)11-23(29,30)31)7-22(39)16-4-2-14(8-18(16)25(35,36)37)21(28)10-17(24(32,33)34)13-3-5-20(27)19(26)9-13/h2-5,8-10,12,17H,6-7,11H2,1H3/b21-10-/t12-,17?/m1/s1
• InChIKey: NQSINLLACSICML-IZBUMORXSA-N
• XLogP: 9.27
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.85
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-7,7,7-trifluoro-3-methylheptane-1,5-dione?

The IUPAC name of (3R)-1-[4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-7,7,7-trifluoro-3-methylheptane-1,5-dione (CID 159857546) is (3R)-1-[4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-7,7,7-trifluoro-3-methylheptane-1,5-dione.

What is the SMILES notation for (3R)-1-[4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-7,7,7-trifluoro-3-methylheptane-1,5-dione?

The canonical SMILES for (3R)-1-[4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-7,7,7-trifluoro-3-methylheptane-1,5-dione is C[C@H](CC(=O)CC(F)(F)F)CC(=O)c1ccc(/C(F)=C/C(c2ccc(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of (3R)-1-[4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-7,7,7-trifluoro-3-methylheptane-1,5-dione?

The InChIKey is NQSINLLACSICML-IZBUMORXSA-N. The full InChI is InChI=1S/C25H18ClF11O2/c1-12(6-15(38)11-23(29,30)31)7-22(39)16-4-2-14(8-18(16)25(35,36)37)21(28)10-17(24(32,33)34)13-3-5-20(27)19(26)9-13/h2-5,8-10,12,17H,6-7,11H2,1H3/b21-10-/t12-,17?/m1/s1.

What are the key properties of (3R)-1-[4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-7,7,7-trifluoro-3-methylheptane-1,5-dione?

(3R)-1-[4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-7,7,7-trifluoro-3-methylheptane-1,5-dione has a molecular weight of 594.85 g/mol, XLogP of 9.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-7,7,7-trifluoro-3-methylheptane-1,5-dione is sourced from PubChem (CID 159857546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).