3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-one

C20H15F7O2 — CID 134506880

About 3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-one

3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-one (PubChem CID 134506880) has the molecular formula C20H15F7O2 and a molecular weight of 420.32 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-one.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-one
• PubChem CID: 134506880
• Molecular Formula: C20H15F7O2
• Molecular Weight: 420.32 g/mol
• Exact Mass: 420.10
• IUPAC Name: 3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-one
• SMILES: O=C1CC(c2ccc(F)cc2)C(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1
• InChI: InChI=1S/C20H15F7O2/c21-14-7-3-12(4-8-14)17-10-15(28)9-16(17)11-1-5-13(6-2-11)18(29,19(22,23)24)20(25,26)27/h1-8,16-17,29H,9-10H2
• InChIKey: YNRXOCLQPJFQQT-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.32
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-one?

The IUPAC name of 3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-one (CID 134506880) is 3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-one.

What is the SMILES notation for 3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-one?

The canonical SMILES for 3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-one is O=C1CC(c2ccc(F)cc2)C(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1.

What is the InChIKey of 3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-one?

The InChIKey is YNRXOCLQPJFQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F7O2/c21-14-7-3-12(4-8-14)17-10-15(28)9-16(17)11-1-5-13(6-2-11)18(29,19(22,23)24)20(25,26)27/h1-8,16-17,29H,9-10H2.

What are the key properties of 3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-one?

3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-one has a molecular weight of 420.32 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-one is sourced from PubChem (CID 134506880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).