1,1,1,3,3,3-hexafluoro-2-[[(1R,2R)-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]propan-2-ol

C14H16F12O2 — CID 10557498

IUPAC1,1,1,3,3,3-hexafluoro-2-[[(1R,2R)-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]propan-2-ol
SMILESOC(C[C@H]1CCCC[C@@H]1CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H16F12O2/c15-11(16,17)9(27,12(18,19)20)5-7-3-1-2-4-8(7)6-10(28,13(21,22)23)14(24,25)26/h7-8,27-28H,1-6H2/t7-,8-/m1/s1
InChIKeyZLZQVOBDICFPIS-HTQZYQBOSA-N
MW444.26 g/mol
LogP5.28
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[[(1R,2R)-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[[(1R,2R)-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]propan-2-ol (PubChem CID 10557498) has the molecular formula C14H16F12O2 and a molecular weight of 444.26 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[[(1R,2R)-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[[(1R,2R)-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]propan-2-ol
PubChem CID10557498
Molecular FormulaC14H16F12O2
Molecular Weight444.26 g/mol
Exact Mass444.10
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[[(1R,2R)-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]propan-2-ol
SMILESOC(C[C@H]1CCCC[C@@H]1CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H16F12O2/c15-11(16,17)9(27,12(18,19)20)5-7-3-1-2-4-8(7)6-10(28,13(21,22)23)14(24,25)26/h7-8,27-28H,1-6H2/t7-,8-/m1/s1
InChIKeyZLZQVOBDICFPIS-HTQZYQBOSA-N
XLogP5.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.26
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1,1,1,3,3,3-hexafluoro-2-[[(1R,2R)-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[(1R,2R)-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[(1R,2R)-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]propan-2-ol (CID 10557498) is 1,1,1,3,3,3-hexafluoro-2-[[(1R,2R)-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[[(1R,2R)-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[[(1R,2R)-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]propan-2-ol is OC(C[C@H]1CCCC[C@@H]1CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[[(1R,2R)-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]propan-2-ol?
The InChIKey is ZLZQVOBDICFPIS-HTQZYQBOSA-N. The full InChI is InChI=1S/C14H16F12O2/c15-11(16,17)9(27,12(18,19)20)5-7-3-1-2-4-8(7)6-10(28,13(21,22)23)14(24,25)26/h7-8,27-28H,1-6H2/t7-,8-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[[(1R,2R)-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[[(1R,2R)-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]propan-2-ol has a molecular weight of 444.26 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[[(1R,2R)-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]propan-2-ol is sourced from PubChem (CID 10557498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).