1-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone

C14H14F12O3 — CID 59850725

IUPAC1-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone
SMILESCC(=O)C1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C14H14F12O3/c1-5(27)6-2-7(9(28,11(15,16)17)12(18,19)20)4-8(3-6)10(29,13(21,22)23)14(24,25)26/h6-8,28-29H,2-4H2,1H3
InChIKeyPCKUVEZCSFBUNI-UHFFFAOYSA-N
MW458.24 g/mol
LogP4.32
Rot. Bonds3

About 1-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone

1-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone (PubChem CID 59850725) has the molecular formula C14H14F12O3 and a molecular weight of 458.24 g/mol. Its IUPAC name is 1-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone
PubChem CID59850725
Molecular FormulaC14H14F12O3
Molecular Weight458.24 g/mol
Exact Mass458.08
IUPAC Name1-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone
SMILESCC(=O)C1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C14H14F12O3/c1-5(27)6-2-7(9(28,11(15,16)17)12(18,19)20)4-8(3-6)10(29,13(21,22)23)14(24,25)26/h6-8,28-29H,2-4H2,1H3
InChIKeyPCKUVEZCSFBUNI-UHFFFAOYSA-N
XLogP4.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.24
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone?
The IUPAC name of 1-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone (CID 59850725) is 1-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone.
What is the SMILES notation for 1-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone?
The canonical SMILES for 1-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone is CC(=O)C1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 1-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone?
The InChIKey is PCKUVEZCSFBUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F12O3/c1-5(27)6-2-7(9(28,11(15,16)17)12(18,19)20)4-8(3-6)10(29,13(21,22)23)14(24,25)26/h6-8,28-29H,2-4H2,1H3.
What are the key properties of 1-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone?
1-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone has a molecular weight of 458.24 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone is sourced from PubChem (CID 59850725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).