4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexan-1-one

C9H9F5O3 — CID 23108395

IUPAC4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexan-1-one
SMILESO=C1CCC(O)(C(F)(F)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H9F5O3/c10-8(11,6(16)9(12,13)14)7(17)3-1-5(15)2-4-7/h17H,1-4H2
InChIKeyCUTHYUPUPHETIF-UHFFFAOYSA-N
MW260.16 g/mol
LogP1.63
Rot. Bonds2

About 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexan-1-one

4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexan-1-one (PubChem CID 23108395) has the molecular formula C9H9F5O3 and a molecular weight of 260.16 g/mol. Its IUPAC name is 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexan-1-one
PubChem CID23108395
Molecular FormulaC9H9F5O3
Molecular Weight260.16 g/mol
Exact Mass260.05
IUPAC Name4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexan-1-one
SMILESO=C1CCC(O)(C(F)(F)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H9F5O3/c10-8(11,6(16)9(12,13)14)7(17)3-1-5(15)2-4-7/h17H,1-4H2
InChIKeyCUTHYUPUPHETIF-UHFFFAOYSA-N
XLogP1.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexan-1-one?
The IUPAC name of 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexan-1-one (CID 23108395) is 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexan-1-one.
What is the SMILES notation for 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexan-1-one?
The canonical SMILES for 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexan-1-one is O=C1CCC(O)(C(F)(F)C(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexan-1-one?
The InChIKey is CUTHYUPUPHETIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5O3/c10-8(11,6(16)9(12,13)14)7(17)3-1-5(15)2-4-7/h17H,1-4H2.
What are the key properties of 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexan-1-one?
4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexan-1-one has a molecular weight of 260.16 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexan-1-one is sourced from PubChem (CID 23108395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).